butanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide)

C52H54N8O6 — CID 44523496

IUPACbutanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide)
SMILESCN(C)CCc1c[nH]c2ccc(C(=O)Nc3ccc(-c4ccncc4)cc3)cc12.CN(C)CCc1c[nH]c2ccc(C(=O)Nc3ccc(-c4ccncc4)cc3)cc12.O=C(O)CCC(=O)O
InChIInChI=1S/2C24H24N4O.C4H6O4/c2*1-28(2)14-11-20-16-26-23-8-5-19(15-22(20)23)24(29)27-21-6-3-17(4-7-21)18-9-12-25-13-10-18;5-3(6)1-2-4(7)8/h2*3-10,12-13,15-16,26H,11,14H2,1-2H3,(H,27,29);1-2H2,(H,5,6)(H,7,8)
InChIKeyPKPSIKZXSWVWGP-UHFFFAOYSA-N
MW887.05 g/mol
LogP9.11
Rot. Bonds15

About butanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide)

butanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide) (PubChem CID 44523496) has the molecular formula C52H54N8O6 and a molecular weight of 887.05 g/mol. Its IUPAC name is butanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide).

Molecular Properties

Compound Namebutanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide)
PubChem CID44523496
Molecular FormulaC52H54N8O6
Molecular Weight887.05 g/mol
Exact Mass886.42
IUPAC Namebutanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide)
SMILESCN(C)CCc1c[nH]c2ccc(C(=O)Nc3ccc(-c4ccncc4)cc3)cc12.CN(C)CCc1c[nH]c2ccc(C(=O)Nc3ccc(-c4ccncc4)cc3)cc12.O=C(O)CCC(=O)O
InChIInChI=1S/2C24H24N4O.C4H6O4/c2*1-28(2)14-11-20-16-26-23-8-5-19(15-22(20)23)24(29)27-21-6-3-17(4-7-21)18-9-12-25-13-10-18;5-3(6)1-2-4(7)8/h2*3-10,12-13,15-16,26H,11,14H2,1-2H3,(H,27,29);1-2H2,(H,5,6)(H,7,8)
InChIKeyPKPSIKZXSWVWGP-UHFFFAOYSA-N
XLogP9.11
TPSA196.64 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.05
LogP ≤ 59.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

5-[2-[4-[2-(1~{h}-Indol-3-Yl)ethyl]piperazin-1-Yl]phenyl]-~{n}-(3-Pyrrolidin-1-Ylpropyl)pyridine-3-Carboxamide
CID 122705799
[2-(3,5-dimethylphenyl)-3-[2-(4-pyridin-4-ylbutylamino)-ethyl]-1H-indol-5-yl]morpholin-4-ylmethanone
CID 9936150
3-{4-[4-(4-Acetylamino-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 11259059
2-(3,5-dimethylphenyl)-N,N-di(propan-2-yl)-3-[2-(4-pyridin-4-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44293148
2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indole-5-carboxylic acid diethylamide
CID 44293591
3-(4-{7-[4-(5-carbamoyl-1H-3-indolyl)-3-cyclohexenylamino]heptylamino}-1-cyclohexenyl)-1H-5-indolecarboxamide
CID 9851789
3-{4-[4-(4-Carbamoyl-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carboxylic acid amide
CID 11774457
4-fluoro-N-[3-[1-[6-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]hexyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
CID 24881617
4-fluoro-N-[3-[1-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
CID 24881618
4-fluoro-N-[3-[1-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
CID 24882193
{2-(3,5-Dimethyl-phenyl)-3-[2-(4-pyridin-4-yl-butylamino)-ethyl]-1H-indol-5-yl}-(2,5-dimethyl-pyrrolidin-1-yl)-methanone
CID 44214098
2-(3,5-dimethylphenyl)-N,N-bis(2-methylpropyl)-3-[2-(4-pyridin-4-ylbutylamino)ethyl]-1H-indole-5-carboxamide
CID 44292918

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide)?
The IUPAC name of butanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide) (CID 44523496) is butanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide).
What is the SMILES notation for butanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide)?
The canonical SMILES for butanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide) is CN(C)CCc1c[nH]c2ccc(C(=O)Nc3ccc(-c4ccncc4)cc3)cc12.CN(C)CCc1c[nH]c2ccc(C(=O)Nc3ccc(-c4ccncc4)cc3)cc12.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide)?
The InChIKey is PKPSIKZXSWVWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24N4O.C4H6O4/c2*1-28(2)14-11-20-16-26-23-8-5-19(15-22(20)23)24(29)27-21-6-3-17(4-7-21)18-9-12-25-13-10-18;5-3(6)1-2-4(7)8/h2*3-10,12-13,15-16,26H,11,14H2,1-2H3,(H,27,29);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide)?
butanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide) has a molecular weight of 887.05 g/mol, XLogP of 9.11, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(3-[2-(dimethylamino)ethyl]-N-(4-pyridin-4-ylphenyl)-1H-indole-5-carboxamide) is sourced from PubChem (CID 44523496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).