6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide

C27H31N7O3S — CID 89377445

IUPAC6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide
SMILESCCn1c(=O)c(=C=CNc2ccc3c(C(=O)NCCN(C)C)c[nH]c3c2)s/c1=C(/C#N)C(=O)NCC1CC1
InChIInChI=1S/C27H31N7O3S/c1-4-34-26(37)23(38-27(34)20(14-28)24(35)32-15-17-5-6-17)9-10-29-18-7-8-19-21(16-31-22(19)13-18)25(36)30-11-12-33(2)3/h7-8,10,13,16-17,29,31H,4-6,11-12,15H2,1-3H3,(H,30,36)(H,32,35)/b27-20-
InChIKeyCYVVUNUGOOUDEG-OOAXWGSJSA-N
MW533.66 g/mol
LogP0.91
Rot. Bonds10

About 6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide

6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide (PubChem CID 89377445) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is 6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound Name6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide
PubChem CID89377445
Molecular FormulaC27H31N7O3S
Molecular Weight533.66 g/mol
Exact Mass533.22
IUPAC Name6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide
SMILESCCn1c(=O)c(=C=CNc2ccc3c(C(=O)NCCN(C)C)c[nH]c3c2)s/c1=C(/C#N)C(=O)NCC1CC1
InChIInChI=1S/C27H31N7O3S/c1-4-34-26(37)23(38-27(34)20(14-28)24(35)32-15-17-5-6-17)9-10-29-18-7-8-19-21(16-31-22(19)13-18)25(36)30-11-12-33(2)3/h7-8,10,13,16-17,29,31H,4-6,11-12,15H2,1-3H3,(H,30,36)(H,32,35)/b27-20-
InChIKeyCYVVUNUGOOUDEG-OOAXWGSJSA-N
XLogP0.91
TPSA135.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.66
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide with MolForge

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Related Compounds

(2E)-2-amino-2-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 89377646
ethyl 2-[5-[[(3-carbamoyl-1H-indol-5-yl)amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetate
CID 71207711
(2Z)-2-cyano-2-[(5E)-5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2-fluoroethyl)acetamide
CID 58795941
(2Z)-2-cyano-N-ethyl-2-[3-ethyl-5-[2-(4-hydroxy-3-methoxyphenyl)ethenylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 89383380
2-cyano-N-(2,2-difluoroethyl)-3-[5-[2-[4-[2-(dimethylamino)ethoxy]anilino]ethenylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]prop-2-enamide
CID 89384012
2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-(2-fluoro-N-methylanilino)ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 72530032
2-cyano-N-ethyl-2-[3-ethyl-5-[[3-[[2-[2-methoxyethyl(methyl)amino]acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 70918489
ethyl (2Z)-2-cyano-2-[(5E)-5-[[3-[3-(dimethylamino)propylcarbamoylamino]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 58812888
2-cyano-N-(cyanomethyl)-2-[3-ethyl-5-[[3-[2-[ethyl(2-methoxyethyl)amino]ethyl]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 72530124
5-(4-benzylpiperidine-1-carbonyl)-N-[2-(dimethylamino)ethyl]-6-methoxy-1H-indole-3-carboxamide
CID 21133920
(2Z)-2-cyano-2-[(5E)-5-[[4-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
CID 58813023
2-cyano-2-[5-[[3-[2-(dimethylamino)ethoxy]anilino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]acetic acid
CID 71210724

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide?
The IUPAC name of 6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide (CID 89377445) is 6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide.
What is the SMILES notation for 6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide?
The canonical SMILES for 6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide is CCn1c(=O)c(=C=CNc2ccc3c(C(=O)NCCN(C)C)c[nH]c3c2)s/c1=C(/C#N)C(=O)NCC1CC1.
What is the InChIKey of 6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide?
The InChIKey is CYVVUNUGOOUDEG-OOAXWGSJSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-4-34-26(37)23(38-27(34)20(14-28)24(35)32-15-17-5-6-17)9-10-29-18-7-8-19-21(16-31-22(19)13-18)25(36)30-11-12-33(2)3/h7-8,10,13,16-17,29,31H,4-6,11-12,15H2,1-3H3,(H,30,36)(H,32,35)/b27-20-.
What are the key properties of 6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide?
6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide has a molecular weight of 533.66 g/mol, XLogP of 0.91, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2Z)-2-[1-cyano-2-(cyclopropylmethylamino)-2-oxoethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethenylamino]-N-[2-(dimethylamino)ethyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 89377445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).