[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone

C26H24N4O2 — CID 46880811

IUPAC[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-c3cccnc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C26H24N4O2/c1-18-17-29(25(31)21-7-4-19(5-8-21)23-3-2-11-27-16-23)13-14-30(18)26(32)22-9-6-20-10-12-28-24(20)15-22/h2-12,15-16,18,28H,13-14,17H2,1H3/t18-/m0/s1
InChIKeyMHGREHPRCJCUIW-SFHVURJKSA-N
MW424.50 g/mol
LogP4.22
Rot. Bonds3

About [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone

[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone (PubChem CID 46880811) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone
PubChem CID46880811
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-c3cccnc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C26H24N4O2/c1-18-17-29(25(31)21-7-4-19(5-8-21)23-3-2-11-27-16-23)13-14-30(18)26(32)22-9-6-20-10-12-28-24(20)15-22/h2-12,15-16,18,28H,13-14,17H2,1H3/t18-/m0/s1
InChIKeyMHGREHPRCJCUIW-SFHVURJKSA-N
XLogP4.22
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone?
The IUPAC name of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone (CID 46880811) is [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone.
What is the SMILES notation for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone?
The canonical SMILES for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone is C[C@H]1CN(C(=O)c2ccc(-c3cccnc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1.
What is the InChIKey of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone?
The InChIKey is MHGREHPRCJCUIW-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-18-17-29(25(31)21-7-4-19(5-8-21)23-3-2-11-27-16-23)13-14-30(18)26(32)22-9-6-20-10-12-28-24(20)15-22/h2-12,15-16,18,28H,13-14,17H2,1H3/t18-/m0/s1.
What are the key properties of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone?
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone has a molecular weight of 424.50 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone is sourced from PubChem (CID 46880811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).