3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid

C23H29N5O4S — CID 58172108

IUPAC3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCN(C)CCCCC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1
InChIInChI=1S/C23H29N5O4S/c1-28(2)11-4-3-7-19(29)18-13-33-23(26-18)27-21(30)14-8-9-17-16(12-14)15(6-5-10-24)20(25-17)22(31)32/h8-9,12-13,25H,3-7,10-11,24H2,1-2H3,(H,31,32)(H,26,27,30)
InChIKeyOCIYUDSCWQEKFE-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.38
Rot. Bonds12

About 3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid

3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 58172108) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID58172108
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCN(C)CCCCC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1
InChIInChI=1S/C23H29N5O4S/c1-28(2)11-4-3-7-19(29)18-13-33-23(26-18)27-21(30)14-8-9-17-16(12-14)15(6-5-10-24)20(25-17)22(31)32/h8-9,12-13,25H,3-7,10-11,24H2,1-2H3,(H,31,32)(H,26,27,30)
InChIKeyOCIYUDSCWQEKFE-UHFFFAOYSA-N
XLogP3.38
TPSA141.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-aminopropyl)-5-[[4-(2-hydroxyethylcarbamoyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 87231879
5-[[4-[(2-amino-2-oxoethyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid
CID 87231545
3-(3-aminopropyl)-5-[[4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 58172038
3-(3-aminopropyl)-5-[[4-[(1-methylpyrazol-3-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 87231910
3-(3-aminopropyl)-5-[[4-[ethyl-(4-methylpiperazin-1-yl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 87231805
3-(3-aminopropyl)-5-[(4-methylphenyl)carbamoyl]-1H-indole-2-carboxylic acid
CID 25006601
3-(3-aminopropyl)-5-(2-phenylethylcarbamoyl)-1H-indole-2-carboxylic acid
CID 58172028
ethyl N-[[6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyl]carbamate
CID 58768520
[6-[[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]methyliminoazanide
CID 140511734
N-(4-aminobutyl)-2-[(3,4-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 19611226
2-[(3,4-difluorobenzoyl)amino]-1,3-thiazole-4-carboxylic acid
CID 28858327
3,4-dichloro-N-[4-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
CID 46113810

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 58172108) is 3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is CN(C)CCCCC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1.
What is the InChIKey of 3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is OCIYUDSCWQEKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-28(2)11-4-3-7-19(29)18-13-33-23(26-18)27-21(30)14-8-9-17-16(12-14)15(6-5-10-24)20(25-17)22(31)32/h8-9,12-13,25H,3-7,10-11,24H2,1-2H3,(H,31,32)(H,26,27,30).
What are the key properties of 3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 471.58 g/mol, XLogP of 3.38, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[[4-[5-(dimethylamino)pentanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 58172108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).