ethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide

C48H52N12O7 — CID 91300807

IUPACethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
SMILESCCOC(=O)c1cc2cc(NC(=O)c3cc4cc(C(=O)NCCN)ccc4[nH]3)ccc2[nH]1.CNCCNC(=O)c1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)NCCNC)cc4c3)cc2c1
InChIInChI=1S/C25H29N7O3.C23H23N5O4/c1-26-7-9-28-23(33)15-3-5-19-16(11-15)13-22(32-19)25(35)30-18-4-6-20-17(12-18)14-21(31-20)24(34)29-10-8-27-2;1-2-32-23(31)20-12-15-10-16(4-6-18(15)28-20)26-22(30)19-11-14-9-13(3-5-17(14)27-19)21(29)25-8-7-24/h3-6,11-14,26-27,31-32H,7-10H2,1-2H3,(H,28,33)(H,29,34)(H,30,35);3-6,9-12,27-28H,2,7-8,24H2,1H3,(H,25,29)(H,26,30)
InChIKeyVSHCLCXGASDMSD-UHFFFAOYSA-N
MW909.02 g/mol
LogP4.57
Rot. Bonds17

About ethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide

ethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide (PubChem CID 91300807) has the molecular formula C48H52N12O7 and a molecular weight of 909.02 g/mol. Its IUPAC name is ethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide.

Molecular Properties

Compound Nameethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
PubChem CID91300807
Molecular FormulaC48H52N12O7
Molecular Weight909.02 g/mol
Exact Mass908.41
IUPAC Nameethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide
SMILESCCOC(=O)c1cc2cc(NC(=O)c3cc4cc(C(=O)NCCN)ccc4[nH]3)ccc2[nH]1.CNCCNC(=O)c1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)NCCNC)cc4c3)cc2c1
InChIInChI=1S/C25H29N7O3.C23H23N5O4/c1-26-7-9-28-23(33)15-3-5-19-16(11-15)13-22(32-19)25(35)30-18-4-6-20-17(12-18)14-21(31-20)24(34)29-10-8-27-2;1-2-32-23(31)20-12-15-10-16(4-6-18(15)28-20)26-22(30)19-11-14-9-13(3-5-17(14)27-19)21(29)25-8-7-24/h3-6,11-14,26-27,31-32H,7-10H2,1-2H3,(H,28,33)(H,29,34)(H,30,35);3-6,9-12,27-28H,2,7-8,24H2,1H3,(H,25,29)(H,26,30)
InChIKeyVSHCLCXGASDMSD-UHFFFAOYSA-N
XLogP4.57
TPSA285.04 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.02
LogP ≤ 54.57
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide with MolForge

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Related Compounds

Ethyl 3-[(4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carbonyl)amino]benzoate
CID 15951678
methyl (1R,12S)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 9807453
methyl (1S,12R)-10-[5-(1H-indole-2-carbonylamino)-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 10650207
methyl (1R,12S)-10-(5-methoxycarbonyl-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888109
methyl (1R,12S)-10-(5-acetyl-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888153
methyl (1R,12S)-10-[5-(methylcarbamoyl)-1H-indole-2-carbonyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888156
methyl (1R,12S)-10-(5-methyl-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888203
methyl (1R,12S)-10-(5-acetamido-1H-indole-2-carbonyl)-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-4-carboxylate
CID 46888263
ethyl 5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carboxylate
CID 44231266
ethyl 5-{5-methyl-2-[(pyridin-4-ylmethyl)carbamoyl]pyridin-4-yl}-1H-indole-2-carboxylate
CID 45377565
ethyl 5-[1-methyl-3-[(6-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrazol-5-yl]-1H-indole-2-carboxylate
CID 45377703
3-[3-[2-carboxy-2-[3-[3-[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]-2,2-bis[[3-[[1-carboxy-2-[2-(3-carboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxo-propoxy]methyl]propoxy]propanoylamino]ethyl]-1H-indol-2-yl]benzoic acid
CID 155542128

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide?
The IUPAC name of ethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide (CID 91300807) is ethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide.
What is the SMILES notation for ethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide?
The canonical SMILES for ethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide is CCOC(=O)c1cc2cc(NC(=O)c3cc4cc(C(=O)NCCN)ccc4[nH]3)ccc2[nH]1.CNCCNC(=O)c1ccc2[nH]c(C(=O)Nc3ccc4[nH]c(C(=O)NCCNC)cc4c3)cc2c1.
What is the InChIKey of ethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide?
The InChIKey is VSHCLCXGASDMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3.C23H23N5O4/c1-26-7-9-28-23(33)15-3-5-19-16(11-15)13-22(32-19)25(35)30-18-4-6-20-17(12-18)14-21(31-20)24(34)29-10-8-27-2;1-2-32-23(31)20-12-15-10-16(4-6-18(15)28-20)26-22(30)19-11-14-9-13(3-5-17(14)27-19)21(29)25-8-7-24/h3-6,11-14,26-27,31-32H,7-10H2,1-2H3,(H,28,33)(H,29,34)(H,30,35);3-6,9-12,27-28H,2,7-8,24H2,1H3,(H,25,29)(H,26,30).
What are the key properties of ethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide?
ethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide has a molecular weight of 909.02 g/mol, XLogP of 4.57, 17 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-(2-aminoethylcarbamoyl)-1H-indole-2-carbonyl]amino]-1H-indole-2-carboxylate;5-N-[2-(methylamino)ethyl]-2-N-[2-[2-(methylamino)ethylcarbamoyl]-1H-indol-5-yl]-1H-indole-2,5-dicarboxamide is sourced from PubChem (CID 91300807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).