(3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol

C19H20ClN3O2S — CID 176573509

IUPAC(3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol
SMILES[H]N=[S@@](C)(=O)c1ccc(N2CC[C@H](O)C2)c(-c2[nH]c3ccccc3c2Cl)c1
InChIInChI=1S/C19H20ClN3O2S/c1-26(21,25)13-6-7-17(23-9-8-12(24)11-23)15(10-13)19-18(20)14-4-2-3-5-16(14)22-19/h2-7,10,12,21-22,24H,8-9,11H2,1H3/t12-,26-/m0/s1
InChIKeyKVBJHDATZSZGRM-QDXKXIGTSA-N
MW389.91 g/mol
LogP4.09
Rot. Bonds3

About (3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol

(3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol (PubChem CID 176573509) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is (3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol
PubChem CID176573509
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name(3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol
SMILES[H]N=[S@@](C)(=O)c1ccc(N2CC[C@H](O)C2)c(-c2[nH]c3ccccc3c2Cl)c1
InChIInChI=1S/C19H20ClN3O2S/c1-26(21,25)13-6-7-17(23-9-8-12(24)11-23)15(10-13)19-18(20)14-4-2-3-5-16(14)22-19/h2-7,10,12,21-22,24H,8-9,11H2,1H3/t12-,26-/m0/s1
InChIKeyKVBJHDATZSZGRM-QDXKXIGTSA-N
XLogP4.09
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
CID 168940614
(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 168940741
(3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 176573761
(3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one
CID 168940371
1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]azetidin-3-ol
CID 168941045
CID 176573487
CID 176573487
(3S)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113239909
(3R)-1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 113238022
4-amino-3-(3-hydroxypyrrolidin-1-yl)benzenesulfonamide
CID 82898726
1-[2-(trifluoromethylsulfonyl)phenyl]pyrrolidin-3-ol
CID 55132124
1-[2,4-bis(methylsulfonyl)phenyl]piperidin-3-ol
CID 47015654
1-[4-ethylsulfanyl-2-(3-fluoro-7-methoxy-1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 176573471

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol (CID 176573509) is (3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol is [H]N=[S@@](C)(=O)c1ccc(N2CC[C@H](O)C2)c(-c2[nH]c3ccccc3c2Cl)c1.
What is the InChIKey of (3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol?
The InChIKey is KVBJHDATZSZGRM-QDXKXIGTSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-26(21,25)13-6-7-17(23-9-8-12(24)11-23)15(10-13)19-18(20)14-4-2-3-5-16(14)22-19/h2-7,10,12,21-22,24H,8-9,11H2,1H3/t12-,26-/m0/s1.
What are the key properties of (3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol?
(3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol has a molecular weight of 389.91 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 176573509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).