CID 176573455

C22H24N3O2S- — CID 176573455

IUPAC—
SMILES[H]/N=[S-](=O)/[C@H](C)c1ccc(N2CC[C@H](C(C)=O)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C22H24N3O2S/c1-14(26)18-9-10-25(13-18)22-8-7-16(15(2)28(23)27)11-19(22)21-12-17-5-3-4-6-20(17)24-21/h3-8,11-12,15,18,23-24H,9-10,13H2,1-2H3/q-1/t15-,18+/m1/s1
InChIKeyFYIUUKBCOHAOLQ-QAPCUYQASA-N
MW394.52 g/mol
LogP5.04
Rot. Bonds5

About CID 176573455

CID 176573455 (PubChem CID 176573455) has the molecular formula C22H24N3O2S- and a molecular weight of 394.52 g/mol.

Molecular Properties

Compound NameCID 176573455
PubChem CID176573455
Molecular FormulaC22H24N3O2S-
Molecular Weight394.52 g/mol
Exact Mass394.16
IUPAC Name—
SMILES[H]/N=[S-](=O)/[C@H](C)c1ccc(N2CC[C@H](C(C)=O)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C22H24N3O2S/c1-14(26)18-9-10-25(13-18)22-8-7-16(15(2)28(23)27)11-19(22)21-12-17-5-3-4-6-20(17)24-21/h3-8,11-12,15,18,23-24H,9-10,13H2,1-2H3/q-1/t15-,18+/m1/s1
InChIKeyFYIUUKBCOHAOLQ-QAPCUYQASA-N
XLogP5.04
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

CID 176573619
CID 176573619
(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
CID 168940614
1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile
CID 176573642
1-[1-[4-(azetidin-1-ylsulfinyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-yl]ethanamine
CID 168940651
(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 168940741
(3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one
CID 168940371
N-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfanylmethanamine
CID 168940660
2-[3-(1H-indol-2-yl)-4-pyrrolidin-1-ylphenyl]sulfinyl-2-methyl-1-morpholin-4-ylpropan-1-one
CID 168941068
N-[3-(1H-indol-2-yl)phenyl]-1-propan-2-ylpiperidine-3-carboxamide
CID 45197737
2-(2-pyrrolidin-1-yl-5-pyrrolidin-1-ylsulfanylphenyl)-1H-indole
CID 168940531
N-(1-propan-2-ylpiperidin-4-yl)-1H-indole-2-carboxamide
CID 51219847
3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 168940223

Frequently Asked Questions

What is the IUPAC name of CID 176573455?
The IUPAC name of CID 176573455 (CID 176573455) is not available.
What is the SMILES notation for CID 176573455?
The canonical SMILES for CID 176573455 is [H]/N=[S-](=O)/[C@H](C)c1ccc(N2CC[C@H](C(C)=O)C2)c(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of CID 176573455?
The InChIKey is FYIUUKBCOHAOLQ-QAPCUYQASA-N. The full InChI is InChI=1S/C22H24N3O2S/c1-14(26)18-9-10-25(13-18)22-8-7-16(15(2)28(23)27)11-19(22)21-12-17-5-3-4-6-20(17)24-21/h3-8,11-12,15,18,23-24H,9-10,13H2,1-2H3/q-1/t15-,18+/m1/s1.
What are the key properties of CID 176573455?
CID 176573455 has a molecular weight of 394.52 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176573455 is sourced from PubChem (CID 176573455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).