3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate)

C100H101N11O19 — CID 159934814

IUPAC3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate)
SMILESCCOC(=O)c1[nH]c2ccc(C(=O)Nc3ccccc3)cc2c1CCCNC(=O)OCc1ccccc1.CCOC(=O)c1[nH]c2ccc(C(=O)Nc3ccccc3)cc2c1CCCNC(=O)OCc1ccccc1.CCOC(=O)c1[nH]c2ccc(C(=O)O)cc2c1CCCNC(=O)OCc1ccccc1.NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3ccccc3)cc12
InChIInChI=1S/2C29H29N3O5.C23H24N2O6.C19H19N3O3/c2*1-2-36-28(34)26-23(14-9-17-30-29(35)37-19-20-10-5-3-6-11-20)24-18-21(15-16-25(24)32-26)27(33)31-22-12-7-4-8-13-22;1-2-30-22(28)20-17(18-13-16(21(26)27)10-11-19(18)25-20)9-6-12-24-23(29)31-14-15-7-4-3-5-8-15;20-10-4-7-14-15-11-12(8-9-16(15)22-17(14)19(24)25)18(23)21-13-5-2-1-3-6-13/h2*3-8,10-13,15-16,18,32H,2,9,14,17,19H2,1H3,(H,30,35)(H,31,33);3-5,7-8,10-11,13,25H,2,6,9,12,14H2,1H3,(H,24,29)(H,26,27);1-3,5-6,8-9,11,22H,4,7,10,20H2,(H,21,23)(H,24,25)
InChIKeyOACJLAIKFIXZFQ-UHFFFAOYSA-N
MW1760.97 g/mol
LogP17.82
Rot. Bonds35

About 3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate)

3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate) (PubChem CID 159934814) has the molecular formula C100H101N11O19 and a molecular weight of 1760.97 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate).

Molecular Properties

Compound Name3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate)
PubChem CID159934814
Molecular FormulaC100H101N11O19
Molecular Weight1760.97 g/mol
Exact Mass1759.73
IUPAC Name3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate)
SMILESCCOC(=O)c1[nH]c2ccc(C(=O)Nc3ccccc3)cc2c1CCCNC(=O)OCc1ccccc1.CCOC(=O)c1[nH]c2ccc(C(=O)Nc3ccccc3)cc2c1CCCNC(=O)OCc1ccccc1.CCOC(=O)c1[nH]c2ccc(C(=O)O)cc2c1CCCNC(=O)OCc1ccccc1.NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3ccccc3)cc12
InChIInChI=1S/2C29H29N3O5.C23H24N2O6.C19H19N3O3/c2*1-2-36-28(34)26-23(14-9-17-30-29(35)37-19-20-10-5-3-6-11-20)24-18-21(15-16-25(24)32-26)27(33)31-22-12-7-4-8-13-22;1-2-30-22(28)20-17(18-13-16(21(26)27)10-11-19(18)25-20)9-6-12-24-23(29)31-14-15-7-4-3-5-8-15;20-10-4-7-14-15-11-12(8-9-16(15)22-17(14)19(24)25)18(23)21-13-5-2-1-3-6-13/h2*3-8,10-13,15-16,18,32H,2,9,14,17,19H2,1H3,(H,30,35)(H,31,33);3-5,7-8,10-11,13,25H,2,6,9,12,14H2,1H3,(H,24,29)(H,26,27);1-3,5-6,8-9,11,22H,4,7,10,20H2,(H,21,23)(H,24,25)
InChIKeyOACJLAIKFIXZFQ-UHFFFAOYSA-N
XLogP17.82
TPSA444.97 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001760.97
LogP ≤ 517.82
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate)?
The IUPAC name of 3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate) (CID 159934814) is 3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate).
What is the SMILES notation for 3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate)?
The canonical SMILES for 3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate) is CCOC(=O)c1[nH]c2ccc(C(=O)Nc3ccccc3)cc2c1CCCNC(=O)OCc1ccccc1.CCOC(=O)c1[nH]c2ccc(C(=O)Nc3ccccc3)cc2c1CCCNC(=O)OCc1ccccc1.CCOC(=O)c1[nH]c2ccc(C(=O)O)cc2c1CCCNC(=O)OCc1ccccc1.NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3ccccc3)cc12.
What is the InChIKey of 3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate)?
The InChIKey is OACJLAIKFIXZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H29N3O5.C23H24N2O6.C19H19N3O3/c2*1-2-36-28(34)26-23(14-9-17-30-29(35)37-19-20-10-5-3-6-11-20)24-18-21(15-16-25(24)32-26)27(33)31-22-12-7-4-8-13-22;1-2-30-22(28)20-17(18-13-16(21(26)27)10-11-19(18)25-20)9-6-12-24-23(29)31-14-15-7-4-3-5-8-15;20-10-4-7-14-15-11-12(8-9-16(15)22-17(14)19(24)25)18(23)21-13-5-2-1-3-6-13/h2*3-8,10-13,15-16,18,32H,2,9,14,17,19H2,1H3,(H,30,35)(H,31,33);3-5,7-8,10-11,13,25H,2,6,9,12,14H2,1H3,(H,24,29)(H,26,27);1-3,5-6,8-9,11,22H,4,7,10,20H2,(H,21,23)(H,24,25).
What are the key properties of 3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate)?
3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate) has a molecular weight of 1760.97 g/mol, XLogP of 17.82, 35 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-(phenylcarbamoyl)-1H-indole-2-carboxylic acid;2-ethoxycarbonyl-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-5-carboxylic acid;bis(ethyl 5-(phenylcarbamoyl)-3-[3-(phenylmethoxycarbonylamino)propyl]-1H-indole-2-carboxylate) is sourced from PubChem (CID 159934814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).