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

C24H27N5O — CID 174317497

IUPAC3-[2-[(4R)-4-(phenylmethoxymethyl)pyrrolidin-2-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1ccc(COC[C@H]2CNC(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIInChI=1S/C24H27N5O/c1-2-4-18(5-3-1)14-30-15-19-10-21(25-12-19)7-6-20-13-26-24-9-8-22(11-23(20)24)29-16-27-28-17-29/h1-5,8-9,11,13,16-17,19,21,25-26H,6-7,10,12,14-15H2/t19-,21?/m1/s1
InChIKeyCHNXPRZLDLZWEA-YMBRHYMPSA-N
MW401.51 g/mol
LogP3.88
Rot. Bonds8

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

3-[2-[(4R)-4-(phenylmethoxymethyl)pyrrolidin-2-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole (PubChem CID 174317497) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[2-[(4R)-4-(phenylmethoxymethyl)pyrrolidin-2-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-[2-[(4R)-4-(phenylmethoxymethyl)pyrrolidin-2-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
PubChem CID174317497
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name3-[2-[(4R)-4-(phenylmethoxymethyl)pyrrolidin-2-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole
SMILESc1ccc(COC[C@H]2CNC(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIInChI=1S/C24H27N5O/c1-2-4-18(5-3-1)14-30-15-19-10-21(25-12-19)7-6-20-13-26-24-9-8-22(11-23(20)24)29-16-27-28-17-29/h1-5,8-9,11,13,16-17,19,21,25-26H,6-7,10,12,14-15H2/t19-,21?/m1/s1
InChIKeyCHNXPRZLDLZWEA-YMBRHYMPSA-N
XLogP3.88
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R)-4-(phenylmethoxymethyl)pyrrolidin-2-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The IUPAC name of 3-[2-[(4R)-4-(phenylmethoxymethyl)pyrrolidin-2-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole (CID 174317497) is 3-[2-[(4R)-4-(phenylmethoxymethyl)pyrrolidin-2-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole.
What is the SMILES notation for 3-[2-[(4R)-4-(phenylmethoxymethyl)pyrrolidin-2-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The canonical SMILES for 3-[2-[(4R)-4-(phenylmethoxymethyl)pyrrolidin-2-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole is c1ccc(COC[C@H]2CNC(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1.
What is the InChIKey of 3-[2-[(4R)-4-(phenylmethoxymethyl)pyrrolidin-2-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
The InChIKey is CHNXPRZLDLZWEA-YMBRHYMPSA-N. The full InChI is InChI=1S/C24H27N5O/c1-2-4-18(5-3-1)14-30-15-19-10-21(25-12-19)7-6-20-13-26-24-9-8-22(11-23(20)24)29-16-27-28-17-29/h1-5,8-9,11,13,16-17,19,21,25-26H,6-7,10,12,14-15H2/t19-,21?/m1/s1.
What are the key properties of 3-[2-[(4R)-4-(phenylmethoxymethyl)pyrrolidin-2-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole?
3-[2-[(4R)-4-(phenylmethoxymethyl)pyrrolidin-2-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole has a molecular weight of 401.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4R)-4-(phenylmethoxymethyl)pyrrolidin-2-yl]ethyl]-5-(1,2,4-triazol-4-yl)-1H-indole is sourced from PubChem (CID 174317497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).