(3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol

C23H26N4OS — CID 162743457

IUPAC(3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol
SMILESCn1cc(C(CNSc2ccc3cc[nH]c3c2)N2CC[C@H](O)C2)c2ccccc21
InChIInChI=1S/C23H26N4OS/c1-26-15-20(19-4-2-3-5-22(19)26)23(27-11-9-17(28)14-27)13-25-29-18-7-6-16-8-10-24-21(16)12-18/h2-8,10,12,15,17,23-25,28H,9,11,13-14H2,1H3/t17-,23?/m0/s1
InChIKeyQOUMQEBXRBGIMU-NVHKAFQKSA-N
MW406.56 g/mol
LogP4.06
Rot. Bonds6

About (3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol

(3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol (PubChem CID 162743457) has the molecular formula C23H26N4OS and a molecular weight of 406.56 g/mol. Its IUPAC name is (3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol
PubChem CID162743457
Molecular FormulaC23H26N4OS
Molecular Weight406.56 g/mol
Exact Mass406.18
IUPAC Name(3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol
SMILESCn1cc(C(CNSc2ccc3cc[nH]c3c2)N2CC[C@H](O)C2)c2ccccc21
InChIInChI=1S/C23H26N4OS/c1-26-15-20(19-4-2-3-5-22(19)26)23(27-11-9-17(28)14-27)13-25-29-18-7-6-16-8-10-24-21(16)12-18/h2-8,10,12,15,17,23-25,28H,9,11,13-14H2,1H3/t17-,23?/m0/s1
InChIKeyQOUMQEBXRBGIMU-NVHKAFQKSA-N
XLogP4.06
TPSA56.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine
CID 162743476
benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine
CID 162743410
N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine
CID 162743477
N-[(2R)-2-[(3R)-3-methoxypyrrolidin-1-yl]-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 162743399
N-[2-(3-methoxypyrrolidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 170161725
N'-(1H-indol-6-ylsulfanyl)-N-methyl-1-(1-methylindol-3-yl)-N-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine
CID 162743449
N-[2-(azetidin-1-yl)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 170162701
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 167001565
N-[2-(methylamino)-2-(1-methylindol-3-yl)ethyl]-1H-indole-6-sulfonamide
CID 162743480
2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanol
CID 116860335
N-(cyanomethyl)-N-[2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethyl]-1H-indole-6-sulfonamide
CID 162743412
1-(4-hydroxypiperidin-1-yl)-2-(1-methylindol-3-yl)ethanone
CID 96668513

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol (CID 162743457) is (3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol is Cn1cc(C(CNSc2ccc3cc[nH]c3c2)N2CC[C@H](O)C2)c2ccccc21.
What is the InChIKey of (3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol?
The InChIKey is QOUMQEBXRBGIMU-NVHKAFQKSA-N. The full InChI is InChI=1S/C23H26N4OS/c1-26-15-20(19-4-2-3-5-22(19)26)23(27-11-9-17(28)14-27)13-25-29-18-7-6-16-8-10-24-21(16)12-18/h2-8,10,12,15,17,23-25,28H,9,11,13-14H2,1H3/t17-,23?/m0/s1.
What are the key properties of (3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol?
(3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol has a molecular weight of 406.56 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 162743457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).