4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide

C28H27N5O4S — CID 67835593

IUPAC4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide
SMILESCN(C)C(=O)c1[nH]c2cc(OCc3ccccc3)ccc2c1C(=O)C1CSN(c2cccnc2)C1C(N)=O
InChIInChI=1S/C28H27N5O4S/c1-32(2)28(36)24-23(20-11-10-19(13-22(20)31-24)37-15-17-7-4-3-5-8-17)26(34)21-16-38-33(25(21)27(29)35)18-9-6-12-30-14-18/h3-14,21,25,31H,15-16H2,1-2H3,(H2,29,35)
InChIKeyWQBNXGZIJBNVKJ-UHFFFAOYSA-N
MW529.62 g/mol
LogP3.66
Rot. Bonds8

About 4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide

4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide (PubChem CID 67835593) has the molecular formula C28H27N5O4S and a molecular weight of 529.62 g/mol. Its IUPAC name is 4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide
PubChem CID67835593
Molecular FormulaC28H27N5O4S
Molecular Weight529.62 g/mol
Exact Mass529.18
IUPAC Name4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide
SMILESCN(C)C(=O)c1[nH]c2cc(OCc3ccccc3)ccc2c1C(=O)C1CSN(c2cccnc2)C1C(N)=O
InChIInChI=1S/C28H27N5O4S/c1-32(2)28(36)24-23(20-11-10-19(13-22(20)31-24)37-15-17-7-4-3-5-8-17)26(34)21-16-38-33(25(21)27(29)35)18-9-6-12-30-14-18/h3-14,21,25,31H,15-16H2,1-2H3,(H2,29,35)
InChIKeyWQBNXGZIJBNVKJ-UHFFFAOYSA-N
XLogP3.66
TPSA121.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-fluorophenyl)methoxy]-N,N-dimethyl-3-(2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl)-1H-indole-2-carboxamide
CID 67834345
2-N,2-N-dimethyl-4-phenylmethoxybenzene-1,2-dicarboxamide
CID 69299072
[6-[(4-fluorophenyl)methoxy]-1H-indol-3-yl]-[(4R)-2-pyridin-3-yl-1,3-thiazolidin-4-yl]methanone
CID 10048500
pyridin-3-yl 4-(5-phenylmethoxy-1H-indole-2-carbonyl)piperazine-1-carboxylate
CID 58417893
N,N-dimethyl-3-phenylmethoxybenzamide
CID 8778645
N,N-dimethyl-6-phenylmethoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxamide;oxalic acid
CID 67809642
bis[5-phenylmethoxy-1-(2-pyridin-3-yl-1,3-thiazolidine-4-carbonyl)indol-3-yl] oxalate
CID 57040905
5-N-methyl-2-phenyl-5-N-(pyridin-3-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 86924728
3,4-dihydroxy-7-phenylmethoxy-1H-quinolin-2-one
CID 139717983
(E)-3-amino-2-(4-phenylmethoxy-2-pyridinyl)but-2-enoic acid
CID 170603679
3-[(3S,4R)-3-formyl-2-pyridin-3-yl-1,2-thiazolidine-4-carbonyl]-N,N-dimethylindole-1-carboxamide
CID 18658579
(2S)-2-[(2R)-2-carbamoylpyrrolidin-1-yl]-2-(6-phenylmethoxy-1H-indol-3-yl)acetic acid
CID 96565057

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide?
The IUPAC name of 4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide (CID 67835593) is 4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for 4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for 4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide is CN(C)C(=O)c1[nH]c2cc(OCc3ccccc3)ccc2c1C(=O)C1CSN(c2cccnc2)C1C(N)=O.
What is the InChIKey of 4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide?
The InChIKey is WQBNXGZIJBNVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4S/c1-32(2)28(36)24-23(20-11-10-19(13-22(20)31-24)37-15-17-7-4-3-5-8-17)26(34)21-16-38-33(25(21)27(29)35)18-9-6-12-30-14-18/h3-14,21,25,31H,15-16H2,1-2H3,(H2,29,35).
What are the key properties of 4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide?
4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide has a molecular weight of 529.62 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylcarbamoyl)-6-phenylmethoxy-1H-indole-3-carbonyl]-2-pyridin-3-yl-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 67835593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).