3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole

C24H27N5O — CID 10787240

IUPAC3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1ccc(COC[C@@H]2CCCN2CCc2c[nH]c3ccc(-n4cnnc4)cc23)cc1
InChIInChI=1S/C24H27N5O/c1-2-5-19(6-3-1)15-30-16-22-7-4-11-28(22)12-10-20-14-25-24-9-8-21(13-23(20)24)29-17-26-27-18-29/h1-3,5-6,8-9,13-14,17-18,22,25H,4,7,10-12,15-16H2/t22-/m0/s1
InChIKeyHKFTVHZSGNUMDA-QFIPXVFZSA-N
MW401.51 g/mol
LogP3.97
Rot. Bonds8

About 3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole

3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 10787240) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID10787240
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1ccc(COC[C@@H]2CCCN2CCc2c[nH]c3ccc(-n4cnnc4)cc23)cc1
InChIInChI=1S/C24H27N5O/c1-2-5-19(6-3-1)15-30-16-22-7-4-11-28(22)12-10-20-14-25-24-9-8-21(13-23(20)24)29-17-26-27-18-29/h1-3,5-6,8-9,13-14,17-18,22,25H,4,7,10-12,15-16H2/t22-/m0/s1
InChIKeyHKFTVHZSGNUMDA-QFIPXVFZSA-N
XLogP3.97
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 10834908
3-[2-[(4R)-4-(phenylmethoxymethyl)pyrrolidin-2-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 174317497
(3R)-N-benzyl-N-methyl-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
CID 10621020
(2R)-1-phenylmethoxy-3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propan-2-ol
CID 10736491
N-benzyl-1-[(3S)-1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methanamine
CID 10386282
N-benzyl-N-methyl-1-[1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]azetidin-3-yl]methanamine
CID 11625498
3-[3-(4-benzyl-3-methylpiperazin-1-yl)propyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 67690579
4-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]morpholine
CID 19426661
N-[4-[[1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-2-yl]methyl]phenyl]acetamide
CID 18975309
3-[2-[(3R)-2-methoxy-3-pyridin-3-ylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
CID 150179511
N-benzyl-1-[1-methyl-4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-2-yl]methanamine
CID 22100287
methyl 1-[2-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]ethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 57301007

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 10787240) is 3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole is c1ccc(COC[C@@H]2CCCN2CCc2c[nH]c3ccc(-n4cnnc4)cc23)cc1.
What is the InChIKey of 3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is HKFTVHZSGNUMDA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27N5O/c1-2-5-19(6-3-1)15-30-16-22-7-4-11-28(22)12-10-20-14-25-24-9-8-21(13-23(20)24)29-17-26-27-18-29/h1-3,5-6,8-9,13-14,17-18,22,25H,4,7,10-12,15-16H2/t22-/m0/s1.
What are the key properties of 3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 401.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 10787240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).