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

C29H29N5O4S — CID 58172064

IUPAC3-(3-aminopropyl)-5-[[4-[4-(1H-indol-3-yl)-3-methylbutanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCC(CC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H29N5O4S/c1-16(11-18-14-31-22-7-3-2-5-19(18)22)12-25(35)24-15-39-29(33-24)34-27(36)17-8-9-23-21(13-17)20(6-4-10-30)26(32-23)28(37)38/h2-3,5,7-9,13-16,31-32H,4,6,10-12,30H2,1H3,(H,37,38)(H,33,34,36)
InChIKeyVGTWFFKSPWPHEA-UHFFFAOYSA-N
MW543.65 g/mol
LogP5.40
Rot. Bonds11

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

3-(3-aminopropyl)-5-[[4-[4-(1H-indol-3-yl)-3-methylbutanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 58172064) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[[4-[4-(1H-indol-3-yl)-3-methylbutanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[[4-[4-(1H-indol-3-yl)-3-methylbutanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
PubChem CID58172064
Molecular FormulaC29H29N5O4S
Molecular Weight543.65 g/mol
Exact Mass543.19
IUPAC Name3-(3-aminopropyl)-5-[[4-[4-(1H-indol-3-yl)-3-methylbutanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
SMILESCC(CC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C29H29N5O4S/c1-16(11-18-14-31-22-7-3-2-5-19(18)22)12-25(35)24-15-39-29(33-24)34-27(36)17-8-9-23-21(13-17)20(6-4-10-30)26(32-23)28(37)38/h2-3,5,7-9,13-16,31-32H,4,6,10-12,30H2,1H3,(H,37,38)(H,33,34,36)
InChIKeyVGTWFFKSPWPHEA-UHFFFAOYSA-N
XLogP5.40
TPSA153.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[1-[[3-Cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71450263
5-[[2-[[3-Cyclopentyl-1-methyl-2-[2-(methylamino)-1,3-thiazol-4-yl]indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71452103
5-[[2-[[2-(2-Acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71453933
5-[[1-[[2-(2-Acetamido-1,3-thiazol-4-yl)-3-cyclopentyl-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]-1-methylindole-2-carboxylic acid
CID 71457431
methyl 3-[2-[(N'-benzylcarbamimidoyl)amino]-1,3-thiazol-4-yl]-1H-indole-5-carboxylate;hydrochloride
CID 49860952
4-[[4-Methyl-1-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 142463555
5-(6-fluoro-1H-indol-4-yl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-7-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 146350269
5-(6-fluoro-1H-indol-4-yl)-4-propan-2-yl-3-[2-(1,3-thiazol-2-ylcarbamoyl)-1H-indol-4-yl]-1H-pyrrole-2-carboxylic acid
CID 146350280
3-Methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
CID 146501159
3-(3-aminopropyl)-5-[[4-[[6-(trifluoromethyl)pyridin-3-yl]methylcarbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 58172027
3-(3-aminopropyl)-5-[[4-[2-(2,4-difluorophenyl)acetyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 58172046
3-(3-aminopropyl)-5-[[4-[(2,4-difluorophenyl)carbamoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
CID 87231592

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-[[4-[4-(1H-indol-3-yl)-3-methylbutanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-aminopropyl)-5-[[4-[4-(1H-indol-3-yl)-3-methylbutanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 58172064) is 3-(3-aminopropyl)-5-[[4-[4-(1H-indol-3-yl)-3-methylbutanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-aminopropyl)-5-[[4-[4-(1H-indol-3-yl)-3-methylbutanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-aminopropyl)-5-[[4-[4-(1H-indol-3-yl)-3-methylbutanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is CC(CC(=O)c1csc(NC(=O)c2ccc3[nH]c(C(=O)O)c(CCCN)c3c2)n1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-(3-aminopropyl)-5-[[4-[4-(1H-indol-3-yl)-3-methylbutanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
The InChIKey is VGTWFFKSPWPHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-16(11-18-14-31-22-7-3-2-5-19(18)22)12-25(35)24-15-39-29(33-24)34-27(36)17-8-9-23-21(13-17)20(6-4-10-30)26(32-23)28(37)38/h2-3,5,7-9,13-16,31-32H,4,6,10-12,30H2,1H3,(H,37,38)(H,33,34,36).
What are the key properties of 3-(3-aminopropyl)-5-[[4-[4-(1H-indol-3-yl)-3-methylbutanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?
3-(3-aminopropyl)-5-[[4-[4-(1H-indol-3-yl)-3-methylbutanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 543.65 g/mol, XLogP of 5.40, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[[4-[4-(1H-indol-3-yl)-3-methylbutanoyl]-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 58172064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).