1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone

C22H22ClN5O — CID 164540010

IUPAC1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc3nc(Nc4cc(Cl)c5cc[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C22H22ClN5O/c1-13(29)28-8-5-14(6-9-28)15-2-3-19-21(10-15)27-22(26-19)25-16-11-18(23)17-4-7-24-20(17)12-16/h2-4,7,10-12,14,24H,5-6,8-9H2,1H3,(H2,25,26,27)
InChIKeyJNJHKKSEYZMSMR-UHFFFAOYSA-N
MW407.91 g/mol
LogP5.17
Rot. Bonds3

About 1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone

1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone (PubChem CID 164540010) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone
PubChem CID164540010
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc3nc(Nc4cc(Cl)c5cc[nH]c5c4)[nH]c3c2)CC1
InChIInChI=1S/C22H22ClN5O/c1-13(29)28-8-5-14(6-9-28)15-2-3-19-21(10-15)27-22(26-19)25-16-11-18(23)17-4-7-24-20(17)12-16/h2-4,7,10-12,14,24H,5-6,8-9H2,1H3,(H2,25,26,27)
InChIKeyJNJHKKSEYZMSMR-UHFFFAOYSA-N
XLogP5.17
TPSA76.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.91
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone (CID 164540010) is 1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2ccc3nc(Nc4cc(Cl)c5cc[nH]c5c4)[nH]c3c2)CC1.
What is the InChIKey of 1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is JNJHKKSEYZMSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-13(29)28-8-5-14(6-9-28)15-2-3-19-21(10-15)27-22(26-19)25-16-11-18(23)17-4-7-24-20(17)12-16/h2-4,7,10-12,14,24H,5-6,8-9H2,1H3,(H2,25,26,27).
What are the key properties of 1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone?
1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 407.91 g/mol, XLogP of 5.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4-chloro-1H-indol-6-yl)amino]-3H-benzimidazol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 164540010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).