1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid

C25H28ClN5O4 — CID 23033473

IUPAC1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid
SMILESCC(C)N1CCC(NC(=O)c2cc3cc(C(=O)O)ccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C25H28ClN5O4/c1-15(2)30-9-7-19(8-10-30)28-24(33)21-12-17-11-16(25(34)35)3-5-20(17)31(21)14-23(32)29-22-6-4-18(26)13-27-22/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,28,33)(H,34,35)(H,27,29,32)
InChIKeySSEGKWXMDYASNM-UHFFFAOYSA-N
MW497.98 g/mol
LogP3.63
Rot. Bonds7

About 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid

1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid (PubChem CID 23033473) has the molecular formula C25H28ClN5O4 and a molecular weight of 497.98 g/mol. Its IUPAC name is 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid
PubChem CID23033473
Molecular FormulaC25H28ClN5O4
Molecular Weight497.98 g/mol
Exact Mass497.18
IUPAC Name1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid
SMILESCC(C)N1CCC(NC(=O)c2cc3cc(C(=O)O)ccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C25H28ClN5O4/c1-15(2)30-9-7-19(8-10-30)28-24(33)21-12-17-11-16(25(34)35)3-5-20(17)31(21)14-23(32)29-22-6-4-18(26)13-27-22/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,28,33)(H,34,35)(H,27,29,32)
InChIKeySSEGKWXMDYASNM-UHFFFAOYSA-N
XLogP3.63
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid?
The IUPAC name of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid (CID 23033473) is 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid is CC(C)N1CCC(NC(=O)c2cc3cc(C(=O)O)ccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid?
The InChIKey is SSEGKWXMDYASNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4/c1-15(2)30-9-7-19(8-10-30)28-24(33)21-12-17-11-16(25(34)35)3-5-20(17)31(21)14-23(32)29-22-6-4-18(26)13-27-22/h3-6,11-13,15,19H,7-10,14H2,1-2H3,(H,28,33)(H,34,35)(H,27,29,32).
What are the key properties of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid?
1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid has a molecular weight of 497.98 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indole-5-carboxylic acid is sourced from PubChem (CID 23033473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).