[4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone

C28H26ClN5O2 — CID 66771958

IUPAC[4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(Cl)cn4)c3)C2)CC1
InChIInChI=1S/C28H26ClN5O2/c29-23-7-9-26(30-17-23)34-11-10-21-16-22(6-8-25(21)34)28(36)33-18-24(19-33)31-12-14-32(15-13-31)27(35)20-4-2-1-3-5-20/h1-11,16-17,24H,12-15,18-19H2
InChIKeyOGECFXWETWVOPI-UHFFFAOYSA-N
MW500.00 g/mol
LogP3.96
Rot. Bonds4

About [4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone

[4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 66771958) has the molecular formula C28H26ClN5O2 and a molecular weight of 500.00 g/mol. Its IUPAC name is [4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
PubChem CID66771958
Molecular FormulaC28H26ClN5O2
Molecular Weight500.00 g/mol
Exact Mass499.18
IUPAC Name[4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(Cl)cn4)c3)C2)CC1
InChIInChI=1S/C28H26ClN5O2/c29-23-7-9-26(30-17-23)34-11-10-21-16-22(6-8-25(21)34)28(36)33-18-24(19-33)31-12-14-32(15-13-31)27(35)20-4-2-1-3-5-20/h1-11,16-17,24H,12-15,18-19H2
InChIKeyOGECFXWETWVOPI-UHFFFAOYSA-N
XLogP3.96
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(5-chloro-2-pyridinyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71232112
phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
CID 66840009
phenyl-[4-[1-(1-pyridin-4-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
CID 66840026
4-[5-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]indol-1-yl]benzonitrile
CID 66840110
1-[1-(5-chloro-2-pyridinyl)indol-5-yl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 122653903
(1-pyrimidin-2-ylindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66839937
1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one
CID 56947954
[1-(6-methyl-2-pyridinyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71232053
[4-[1-[6-fluoro-1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 66840299
[1-(6-methyl-3-pyridinyl)indol-5-yl]-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71231955
1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;1-ethyl-4-[1-[1-(5-methyl-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid
CID 158610736
[4-[1-(4-aminobenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 59625892

Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone (CID 66771958) is [4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ccc(Cl)cn4)c3)C2)CC1.
What is the InChIKey of [4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is OGECFXWETWVOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O2/c29-23-7-9-26(30-17-23)34-11-10-21-16-22(6-8-25(21)34)28(36)33-18-24(19-33)31-12-14-32(15-13-31)27(35)20-4-2-1-3-5-20/h1-11,16-17,24H,12-15,18-19H2.
What are the key properties of [4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone?
[4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 500.00 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 66771958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).