ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate

C27H32N4O5 — CID 23228296

IUPACethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(CNC(=O)c2cc3cc(/C(N)=N/C(=O)OC(C)(C)C)ccc3[nH]2)cc1
InChIInChI=1S/C27H32N4O5/c1-5-35-23(32)13-10-17-6-8-18(9-7-17)16-29-25(33)22-15-20-14-19(11-12-21(20)30-22)24(28)31-26(34)36-27(2,3)4/h6-9,11-12,14-15,30H,5,10,13,16H2,1-4H3,(H,29,33)(H2,28,31,34)
InChIKeyYOPKUTHPOQIHGW-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.23
Rot. Bonds8

About ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate

ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate (PubChem CID 23228296) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate
PubChem CID23228296
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Nameethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(CNC(=O)c2cc3cc(/C(N)=N/C(=O)OC(C)(C)C)ccc3[nH]2)cc1
InChIInChI=1S/C27H32N4O5/c1-5-35-23(32)13-10-17-6-8-18(9-7-17)16-29-25(33)22-15-20-14-19(11-12-21(20)30-22)24(28)31-26(34)36-27(2,3)4/h6-9,11-12,14-15,30H,5,10,13,16H2,1-4H3,(H,29,33)(H2,28,31,34)
InChIKeyYOPKUTHPOQIHGW-UHFFFAOYSA-N
XLogP4.23
TPSA135.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate
CID 10574660
ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate
CID 10811487
2-butyl-7-[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]heptanoic acid
CID 22953222
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
methyl 4-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]benzoate
CID 46559753
methyl 5-(benzylcarbamoyl)-1H-indole-2-carboxylate
CID 129094981
ethyl 4-[(5-fluoro-1H-indole-2-carbonyl)amino]butanoate
CID 37254903
2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid
CID 10760306
tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate
CID 10741349
N-benzyl-5-(3-phenylpropanoylamino)-1H-indole-2-carboxamide
CID 83289883
ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
CID 164606778
N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 163196273

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate (CID 23228296) is ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate is CCOC(=O)CCc1ccc(CNC(=O)c2cc3cc(/C(N)=N/C(=O)OC(C)(C)C)ccc3[nH]2)cc1.
What is the InChIKey of ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate?
The InChIKey is YOPKUTHPOQIHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-5-35-23(32)13-10-17-6-8-18(9-7-17)16-29-25(33)22-15-20-14-19(11-12-21(20)30-22)24(28)31-26(34)36-27(2,3)4/h6-9,11-12,14-15,30H,5,10,13,16H2,1-4H3,(H,29,33)(H2,28,31,34).
What are the key properties of ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate?
ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate has a molecular weight of 492.58 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate is sourced from PubChem (CID 23228296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).