methyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate

C35H40N4O4 — CID 157284378

IUPACmethyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)CCCN4CCC(N(C)C)CC4)cc3)c3ccccc3)c2cc1C
InChIInChI=1S/C35H40N4O4/c1-23-21-29-30(22-28(23)35(42)43-4)37-34(41)32(29)33(25-9-6-5-7-10-25)36-26-14-12-24(13-15-26)31(40)11-8-18-39-19-16-27(17-20-39)38(2)3/h5-7,9-10,12-15,21-22,27,37,41H,8,11,16-20H2,1-4H3/b36-33+
InChIKeyFIUSHSINTBNXLF-PKUSAGTQSA-N
MW580.73 g/mol
LogP6.13
Rot. Bonds10

About methyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate

methyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate (PubChem CID 157284378) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is methyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate
PubChem CID157284378
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Namemethyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)CCCN4CCC(N(C)C)CC4)cc3)c3ccccc3)c2cc1C
InChIInChI=1S/C35H40N4O4/c1-23-21-29-30(22-28(23)35(42)43-4)37-34(41)32(29)33(25-9-6-5-7-10-25)36-26-14-12-24(13-15-26)31(40)11-8-18-39-19-16-27(17-20-39)38(2)3/h5-7,9-10,12-15,21-22,27,37,41H,8,11,16-20H2,1-4H3/b36-33+
InChIKeyFIUSHSINTBNXLF-PKUSAGTQSA-N
XLogP6.13
TPSA98.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate (CID 157284378) is methyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate is COC(=O)c1cc2[nH]c(O)c(/C(=N/c3ccc(C(=O)CCCN4CCC(N(C)C)CC4)cc3)c3ccccc3)c2cc1C.
What is the InChIKey of methyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?
The InChIKey is FIUSHSINTBNXLF-PKUSAGTQSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-23-21-29-30(22-28(23)35(42)43-4)37-34(41)32(29)33(25-9-6-5-7-10-25)36-26-14-12-24(13-15-26)31(40)11-8-18-39-19-16-27(17-20-39)38(2)3/h5-7,9-10,12-15,21-22,27,37,41H,8,11,16-20H2,1-4H3/b36-33+.
What are the key properties of methyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate?
methyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate has a molecular weight of 580.73 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-[4-[4-[4-(dimethylamino)piperidin-1-yl]butanoyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-5-methyl-1H-indole-6-carboxylate is sourced from PubChem (CID 157284378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).