3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one

C30H31F2N3O2 — CID 159101760

IUPAC3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one
SMILESCC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(N3CCOCC3)cc2n1Cc1ccccn1
InChIInChI=1S/C30H31F2N3O2/c1-20(2)30-29(28(36)11-7-21-6-10-25(31)26(32)17-21)24-9-8-23(34-13-15-37-16-14-34)18-27(24)35(30)19-22-5-3-4-12-33-22/h3-6,8-10,12,17-18,20H,7,11,13-16,19H2,1-2H3
InChIKeyKDJKPTYDGLRBGW-UHFFFAOYSA-N
MW503.59 g/mol
LogP6.14
Rot. Bonds8

About 3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one

3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one (PubChem CID 159101760) has the molecular formula C30H31F2N3O2 and a molecular weight of 503.59 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one
PubChem CID159101760
Molecular FormulaC30H31F2N3O2
Molecular Weight503.59 g/mol
Exact Mass503.24
IUPAC Name3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one
SMILESCC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(N3CCOCC3)cc2n1Cc1ccccn1
InChIInChI=1S/C30H31F2N3O2/c1-20(2)30-29(28(36)11-7-21-6-10-25(31)26(32)17-21)24-9-8-23(34-13-15-37-16-14-34)18-27(24)35(30)19-22-5-3-4-12-33-22/h3-6,8-10,12,17-18,20H,7,11,13-16,19H2,1-2H3
InChIKeyKDJKPTYDGLRBGW-UHFFFAOYSA-N
XLogP6.14
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one (CID 159101760) is 3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one is CC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(N3CCOCC3)cc2n1Cc1ccccn1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?
The InChIKey is KDJKPTYDGLRBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O2/c1-20(2)30-29(28(36)11-7-21-6-10-25(31)26(32)17-21)24-9-8-23(34-13-15-37-16-14-34)18-27(24)35(30)19-22-5-3-4-12-33-22/h3-6,8-10,12,17-18,20H,7,11,13-16,19H2,1-2H3.
What are the key properties of 3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?
3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one has a molecular weight of 503.59 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-[6-morpholin-4-yl-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one is sourced from PubChem (CID 159101760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).