bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine

C59H78N6O7 — CID 159149105

IUPACbis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine
SMILESCC.CC.CC.CCO.CCO.CO.NCc1ccccc1.O=C(NCc1ccccc1)c1cc2ccccc2[nH]1.O=C(NCc1ccccc1)c1cc2ccccc2[nH]1.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/2C16H14N2O.C9H7NO2.C7H9N.2C2H6O.3C2H6.CH4O/c2*19-16(17-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)18-15;11-9(12)8-5-6-3-1-2-4-7(6)10-8;8-6-7-4-2-1-3-5-7;2*1-2-3;4*1-2/h2*1-10,18H,11H2,(H,17,19);1-5,10H,(H,11,12);1-5H,6,8H2;2*3H,2H2,1H3;3*1-2H3;2H,1H3
InChIKeyKJBAOHNRQDGZTG-UHFFFAOYSA-N
MW983.31 g/mol
LogP11.89
Rot. Bonds8

About bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine

bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine (PubChem CID 159149105) has the molecular formula C59H78N6O7 and a molecular weight of 983.31 g/mol. Its IUPAC name is bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine.

Molecular Properties

Compound Namebis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine
PubChem CID159149105
Molecular FormulaC59H78N6O7
Molecular Weight983.31 g/mol
Exact Mass982.59
IUPAC Namebis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine
SMILESCC.CC.CC.CCO.CCO.CO.NCc1ccccc1.O=C(NCc1ccccc1)c1cc2ccccc2[nH]1.O=C(NCc1ccccc1)c1cc2ccccc2[nH]1.O=C(O)c1cc2ccccc2[nH]1
InChIInChI=1S/2C16H14N2O.C9H7NO2.C7H9N.2C2H6O.3C2H6.CH4O/c2*19-16(17-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)18-15;11-9(12)8-5-6-3-1-2-4-7(6)10-8;8-6-7-4-2-1-3-5-7;2*1-2-3;4*1-2/h2*1-10,18H,11H2,(H,17,19);1-5,10H,(H,11,12);1-5H,6,8H2;2*3H,2H2,1H3;3*1-2H3;2H,1H3
InChIKeyKJBAOHNRQDGZTG-UHFFFAOYSA-N
XLogP11.89
TPSA229.58 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.31
LogP ≤ 511.89
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 107

Analyze bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine with MolForge

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Launch Full Analysis

Related Compounds

N-[(4-bromophenyl)methyl]-1H-indole-2-carboxamide
CID 46921176
N-benzyl-5-fluoro-1H-indole-2-carboxamide;ethane
CID 144936015
ethane;1H-indole-2-carboxylic acid
CID 91052830
N-[(4-sulfamoylphenyl)methyl]-1H-indole-2-carboxamide
CID 23025509
N-benzyl-5-fluoro-1H-indole-2-carboxamide;hydrochloride
CID 44666094
[4-[(1H-indole-2-carbonylamino)methyl]phenyl]boronic acid
CID 140927918
1-benzyl-3-(1H-indole-2-carbonylamino)thiourea
CID 29360278
N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 163196273
N-(furan-3-ylmethyl)-1H-indole-2-carboxamide
CID 47034241
N-[(3,4,5-trimethoxyphenyl)methyl]-1H-indole-2-carboxamide
CID 9483409
N-[[4-(difluoromethoxy)phenyl]methyl]-1H-indole-2-carboxamide
CID 42006153
N-(1,3-thiazol-4-ylmethyl)-1H-indole-2-carboxamide
CID 49346434

Frequently Asked Questions

What is the IUPAC name of bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine?
The IUPAC name of bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine (CID 159149105) is bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine.
What is the SMILES notation for bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine?
The canonical SMILES for bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine is CC.CC.CC.CCO.CCO.CO.NCc1ccccc1.O=C(NCc1ccccc1)c1cc2ccccc2[nH]1.O=C(NCc1ccccc1)c1cc2ccccc2[nH]1.O=C(O)c1cc2ccccc2[nH]1.
What is the InChIKey of bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine?
The InChIKey is KJBAOHNRQDGZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H14N2O.C9H7NO2.C7H9N.2C2H6O.3C2H6.CH4O/c2*19-16(17-11-12-6-2-1-3-7-12)15-10-13-8-4-5-9-14(13)18-15;11-9(12)8-5-6-3-1-2-4-7(6)10-8;8-6-7-4-2-1-3-5-7;2*1-2-3;4*1-2/h2*1-10,18H,11H2,(H,17,19);1-5,10H,(H,11,12);1-5H,6,8H2;2*3H,2H2,1H3;3*1-2H3;2H,1H3.
What are the key properties of bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine?
bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine has a molecular weight of 983.31 g/mol, XLogP of 11.89, 8 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-benzyl-1H-indole-2-carboxamide);ethane;ethanol;1H-indole-2-carboxylic acid;methanol;phenylmethanamine is sourced from PubChem (CID 159149105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).