[3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone

C30H37FN2O2 — CID 21313387

IUPAC[3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc2c(c1)c(CCN1CCCC1CC1CCCCC1)c(C)n2C(=O)c1ccc(F)cc1
InChIInChI=1S/C30H37FN2O2/c1-21-27(16-18-32-17-6-9-25(32)19-22-7-4-3-5-8-22)28-20-26(35-2)14-15-29(28)33(21)30(34)23-10-12-24(31)13-11-23/h10-15,20,22,25H,3-9,16-19H2,1-2H3
InChIKeyJCMCIZNXSISXMO-UHFFFAOYSA-N
MW476.64 g/mol
LogP6.76
Rot. Bonds7

About [3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone

[3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone (PubChem CID 21313387) has the molecular formula C30H37FN2O2 and a molecular weight of 476.64 g/mol. Its IUPAC name is [3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone
PubChem CID21313387
Molecular FormulaC30H37FN2O2
Molecular Weight476.64 g/mol
Exact Mass476.28
IUPAC Name[3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone
SMILESCOc1ccc2c(c1)c(CCN1CCCC1CC1CCCCC1)c(C)n2C(=O)c1ccc(F)cc1
InChIInChI=1S/C30H37FN2O2/c1-21-27(16-18-32-17-6-9-25(32)19-22-7-4-3-5-8-22)28-20-26(35-2)14-15-29(28)33(21)30(34)23-10-12-24(31)13-11-23/h10-15,20,22,25H,3-9,16-19H2,1-2H3
InChIKeyJCMCIZNXSISXMO-UHFFFAOYSA-N
XLogP6.76
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone (CID 21313387) is [3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone is COc1ccc2c(c1)c(CCN1CCCC1CC1CCCCC1)c(C)n2C(=O)c1ccc(F)cc1.
What is the InChIKey of [3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone?
The InChIKey is JCMCIZNXSISXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O2/c1-21-27(16-18-32-17-6-9-25(32)19-22-7-4-3-5-8-22)28-20-26(35-2)14-15-29(28)33(21)30(34)23-10-12-24(31)13-11-23/h10-15,20,22,25H,3-9,16-19H2,1-2H3.
What are the key properties of [3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone?
[3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone has a molecular weight of 476.64 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(cyclohexylmethyl)pyrrolidin-1-yl]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 21313387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).