N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea

C67H92N14O13 — CID 159639091

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea
SMILESCC(=O)NCCOCCOCCN.CNCCCCCCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCCOCCOCCN)cccc12
InChIInChI=1S/C30H38N6O4.C29H36N6O6.C8H18N2O3/c1-21-20-35(28(38)22-11-6-5-7-12-22)17-18-36(21)29(39)27(37)24-19-33-26-23(24)13-10-14-25(26)34-30(40)32-16-9-4-3-8-15-31-2;1-20-19-34(27(37)21-6-3-2-4-7-21)12-13-35(20)28(38)26(36)23-18-32-25-22(23)8-5-9-24(25)33-29(39)31-11-15-41-17-16-40-14-10-30;1-8(11)10-3-5-13-7-6-12-4-2-9/h5-7,10-14,19,21,31,33H,3-4,8-9,15-18,20H2,1-2H3,(H2,32,34,40);2-9,18,20,32H,10-17,19,30H2,1H3,(H2,31,33,39);2-7,9H2,1H3,(H,10,11)/t21-;20-;/m11./s1
InChIKeyMQCRVMLQOZSZNX-SULAREPVSA-N
MW1301.56 g/mol
LogP4.58
Rot. Bonds31

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea (PubChem CID 159639091) has the molecular formula C67H92N14O13 and a molecular weight of 1301.56 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea
PubChem CID159639091
Molecular FormulaC67H92N14O13
Molecular Weight1301.56 g/mol
Exact Mass1300.70
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea
SMILESCC(=O)NCCOCCOCCN.CNCCCCCCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCCOCCOCCN)cccc12
InChIInChI=1S/C30H38N6O4.C29H36N6O6.C8H18N2O3/c1-21-20-35(28(38)22-11-6-5-7-12-22)17-18-36(21)29(39)27(37)24-19-33-26-23(24)13-10-14-25(26)34-30(40)32-16-9-4-3-8-15-31-2;1-20-19-34(27(37)21-6-3-2-4-7-21)12-13-35(20)28(38)26(36)23-18-32-25-22(23)8-5-9-24(25)33-29(39)31-11-15-41-17-16-40-14-10-30;1-8(11)10-3-5-13-7-6-12-4-2-9/h5-7,10-14,19,21,31,33H,3-4,8-9,15-18,20H2,1-2H3,(H2,32,34,40);2-9,18,20,32H,10-17,19,30H2,1H3,(H2,31,33,39);2-7,9H2,1H3,(H,10,11)/t21-;20-;/m11./s1
InChIKeyMQCRVMLQOZSZNX-SULAREPVSA-N
XLogP4.58
TPSA359.31 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.56
LogP ≤ 54.58
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea with MolForge

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Related Compounds

1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[6-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexyl]urea;2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetic acid
CID 158481902
[3-[2-[2-[2-[[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]boronic acid
CID 77404304
N-[3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-dihydroxy-4-methoxybutanamide
CID 123844574
3-amino-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-2-hydroxy-4-oxobutanoic acid
CID 56836879
(E)-4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]amino]-4-oxobut-2-enoic acid
CID 56835876
2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoic acid;6-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]hexanoic acid;2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]pentanedioic acid
CID 162063879
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506286
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-fluoro-7-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-indol-3-yl]ethane-1,2-dione
CID 59069138
3-[2-(4-benzoyl-2-methylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-N,N-dimethyl-1H-indole-7-carboxamide
CID 72503296
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507783
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
CID 5495835
1-[3-[2-(4-benzoyl-2-ethenylpiperazin-1-yl)-2-oxoacetyl]-1H-indol-7-yl]-2,3-di(propan-2-yl)guanidine
CID 123405744

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea (CID 159639091) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea is CC(=O)NCCOCCOCCN.CNCCCCCCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)NCCOCCOCCN)cccc12.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea?
The InChIKey is MQCRVMLQOZSZNX-SULAREPVSA-N. The full InChI is InChI=1S/C30H38N6O4.C29H36N6O6.C8H18N2O3/c1-21-20-35(28(38)22-11-6-5-7-12-22)17-18-36(21)29(39)27(37)24-19-33-26-23(24)13-10-14-25(26)34-30(40)32-16-9-4-3-8-15-31-2;1-20-19-34(27(37)21-6-3-2-4-7-21)12-13-35(20)28(38)26(36)23-18-32-25-22(23)8-5-9-24(25)33-29(39)31-11-15-41-17-16-40-14-10-30;1-8(11)10-3-5-13-7-6-12-4-2-9/h5-7,10-14,19,21,31,33H,3-4,8-9,15-18,20H2,1-2H3,(H2,32,34,40);2-9,18,20,32H,10-17,19,30H2,1H3,(H2,31,33,39);2-7,9H2,1H3,(H,10,11)/t21-;20-;/m11./s1.
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea has a molecular weight of 1301.56 g/mol, XLogP of 4.58, 31 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]acetamide;1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[6-(methylamino)hexyl]urea is sourced from PubChem (CID 159639091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).