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

C26H24N4O2 — CID 46880772

IUPAC[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-c3ccncc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C26H24N4O2/c1-18-17-29(25(31)22-5-2-19(3-6-22)20-8-11-27-12-9-20)14-15-30(18)26(32)23-7-4-21-10-13-28-24(21)16-23/h2-13,16,18,28H,14-15,17H2,1H3/t18-/m0/s1
InChIKeyDEJJOJYOGXNYJR-SFHVURJKSA-N
MW424.50 g/mol
LogP4.22
Rot. Bonds3

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

[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone (PubChem CID 46880772) 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-4-ylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone
PubChem CID46880772
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-c3ccncc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C26H24N4O2/c1-18-17-29(25(31)22-5-2-19(3-6-22)20-8-11-27-12-9-20)14-15-30(18)26(32)23-7-4-21-10-13-28-24(21)16-23/h2-13,16,18,28H,14-15,17H2,1H3/t18-/m0/s1
InChIKeyDEJJOJYOGXNYJR-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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Related Compounds

CID 33625
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CID 176167
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CID 9828911
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CID 9939865
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CID 4375
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CID 68210102
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CID 38102
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CID 65768
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CID 54752945
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CID 99652
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CID 5311258
CID 5311258

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone?
The IUPAC name of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone (CID 46880772) is [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone.
What is the SMILES notation for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone?
The canonical SMILES for [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone is C[C@H]1CN(C(=O)c2ccc(-c3ccncc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1.
What is the InChIKey of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone?
The InChIKey is DEJJOJYOGXNYJR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-18-17-29(25(31)22-5-2-19(3-6-22)20-8-11-27-12-9-20)14-15-30(18)26(32)23-7-4-21-10-13-28-24(21)16-23/h2-13,16,18,28H,14-15,17H2,1H3/t18-/m0/s1.
What are the key properties of [(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-4-ylphenyl)methanone?
[(3S)-4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl]-(4-pyridin-4-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-4-ylphenyl)methanone is sourced from PubChem (CID 46880772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).