[(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone

C30H29FN4O2 — CID 67288833

IUPAC[(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESCn1cc(-c2ccc(F)cc2)c2ccc(C(=O)N3CC(N[C@H]4CCN(C(=O)c5ccccc5)C4)C3)cc21
InChIInChI=1S/C30H29FN4O2/c1-33-19-27(20-7-10-23(31)11-8-20)26-12-9-22(15-28(26)33)30(37)35-17-25(18-35)32-24-13-14-34(16-24)29(36)21-5-3-2-4-6-21/h2-12,15,19,24-25,32H,13-14,16-18H2,1H3/t24-/m0/s1
InChIKeyPOLHCLRGVFHRND-DEOSSOPVSA-N
MW496.59 g/mol
LogP4.31
Rot. Bonds5

About [(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone

[(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 67288833) has the molecular formula C30H29FN4O2 and a molecular weight of 496.59 g/mol. Its IUPAC name is [(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
PubChem CID67288833
Molecular FormulaC30H29FN4O2
Molecular Weight496.59 g/mol
Exact Mass496.23
IUPAC Name[(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
SMILESCn1cc(-c2ccc(F)cc2)c2ccc(C(=O)N3CC(N[C@H]4CCN(C(=O)c5ccccc5)C4)C3)cc21
InChIInChI=1S/C30H29FN4O2/c1-33-19-27(20-7-10-23(31)11-8-20)26-12-9-22(15-28(26)33)30(37)35-17-25(18-35)32-24-13-14-34(16-24)29(36)21-5-3-2-4-6-21/h2-12,15,19,24-25,32H,13-14,16-18H2,1H3/t24-/m0/s1
InChIKeyPOLHCLRGVFHRND-DEOSSOPVSA-N
XLogP4.31
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-methyl-3-[4-(trifluoromethyl)phenyl]indol-6-yl]-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 77260207
[3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67518227
[3-[[1-(3-cyclopropyl-6-fluoro-1-benzothiophene-2-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 77260274
[3-(4-fluoroanilino)pyrrolidin-1-yl]-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
CID 67023311
[3-(4-fluorophenyl)-1-methylindol-6-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840992
(4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413852
[3-(4-fluorophenyl)-1-methylindazol-5-yl]-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 67288069
(3-phenyl-1H-indol-6-yl)-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 67289595
(3-phenyl-1H-indol-6-yl)-[3-[[1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 77260147
phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 56963509
3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid
CID 170838792
(4-phenylphenyl)-[3-[[(3S)-1-(1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 56963413

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone (CID 67288833) is [(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is Cn1cc(-c2ccc(F)cc2)c2ccc(C(=O)N3CC(N[C@H]4CCN(C(=O)c5ccccc5)C4)C3)cc21.
What is the InChIKey of [(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is POLHCLRGVFHRND-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H29FN4O2/c1-33-19-27(20-7-10-23(31)11-8-20)26-12-9-22(15-28(26)33)30(37)35-17-25(18-35)32-24-13-14-34(16-24)29(36)21-5-3-2-4-6-21/h2-12,15,19,24-25,32H,13-14,16-18H2,1H3/t24-/m0/s1.
What are the key properties of [(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone?
[(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 496.59 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[1-[3-(4-fluorophenyl)-1-methylindole-6-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 67288833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).