3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone

C25H27N5O — CID 57258489

IUPAC3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)Nc1cccnc1N1CCN(C(=O)c2c[nH]c3ccc4ccccc4c23)CC1
InChIInChI=1S/C25H27N5O/c1-17(2)28-22-8-5-11-26-24(22)29-12-14-30(15-13-29)25(31)20-16-27-21-10-9-18-6-3-4-7-19(18)23(20)21/h3-11,16-17,27-28H,12-15H2,1-2H3
InChIKeyCZVZKKNAHJLNLE-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.50
Rot. Bonds4

About 3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone

3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 57258489) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID57258489
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCC(C)Nc1cccnc1N1CCN(C(=O)c2c[nH]c3ccc4ccccc4c23)CC1
InChIInChI=1S/C25H27N5O/c1-17(2)28-22-8-5-11-26-24(22)29-12-14-30(15-13-29)25(31)20-16-27-21-10-9-18-6-3-4-7-19(18)23(20)21/h3-11,16-17,27-28H,12-15H2,1-2H3
InChIKeyCZVZKKNAHJLNLE-UHFFFAOYSA-N
XLogP4.50
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 57280065
(5-fluoro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 57147611
[4-[3-(butan-2-ylamino)-2-pyridinyl]piperazin-1-yl]-(1H-indol-3-yl)methanone
CID 56995711
N-[3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]acetamide
CID 57188923
[6-(hydroxymethyl)-1H-indol-3-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 57316548
(5-nitro-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 57034003
(5-fluoro-6-methoxy-1H-indol-3-yl)-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 57095998
[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]-pyridin-2-ylmethanone;hydrochloride
CID 142680752
[3-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-6-yl]methyl methanesulfonate
CID 57028318
[6-[2-(2-hydroxyethoxy)ethoxy]-1H-indol-3-yl]-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone
CID 57207754
[4-[3-(ethylamino)-2-pyridinyl]piperazin-1-yl]-(5-fluoro-1H-indol-3-yl)methanone
CID 57234124
[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]-[4-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone
CID 142634494

Frequently Asked Questions

What is the IUPAC name of 3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of 3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone (CID 57258489) is 3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for 3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for 3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone is CC(C)Nc1cccnc1N1CCN(C(=O)c2c[nH]c3ccc4ccccc4c23)CC1.
What is the InChIKey of 3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is CZVZKKNAHJLNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-17(2)28-22-8-5-11-26-24(22)29-12-14-30(15-13-29)25(31)20-16-27-21-10-9-18-6-3-4-7-19(18)23(20)21/h3-11,16-17,27-28H,12-15H2,1-2H3.
What are the key properties of 3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone?
3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 413.53 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzo[e]indol-1-yl-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57258489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).