N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2H-indole-5-carboxamide

About N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2H-indole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2H-indole-5-carboxamide (PubChem CID 166004815) has the molecular formula C29H33ClF2N4O4 and a molecular weight of 575.06 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2H-indole-5-carboxamide.

Molecular Properties

Compound Name	N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2H-indole-5-carboxamide
PubChem CID	166004815
Molecular Formula	C29H33ClF2N4O4
Molecular Weight	575.06 g/mol
Exact Mass	574.22
IUPAC Name	N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2H-indole-5-carboxamide
SMILES	CC(C)N1CC(C)(COC2CCCCO2)c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21
InChI	InChI=1S/C29H33ClF2N4O4/c1-18(2)36-16-28(3,17-39-25-6-4-5-13-38-25)23-15-19(14-22(26(23)36)24-11-12-33-35-24)27(37)34-20-7-9-21(10-8-20)40-29(30,31)32/h7-12,14-15,18,25H,4-6,13,16-17H2,1-3H3,(H,33,35)(H,34,37)
InChIKey	XRAWHYNSHORCNQ-UHFFFAOYSA-N
XLogP	6.53
TPSA	88.71 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.06
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2H-indole-5-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2H-indole-5-carboxamide (CID 166004815) is N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2H-indole-5-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2H-indole-5-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2H-indole-5-carboxamide is CC(C)N1CC(C)(COC2CCCCO2)c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3ccn[nH]3)c21.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2H-indole-5-carboxamide?

The InChIKey is XRAWHYNSHORCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF2N4O4/c1-18(2)36-16-28(3,17-39-25-6-4-5-13-38-25)23-15-19(14-22(26(23)36)24-11-12-33-35-24)27(37)34-20-7-9-21(10-8-20)40-29(30,31)32/h7-12,14-15,18,25H,4-6,13,16-17H2,1-3H3,(H,33,35)(H,34,37).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2H-indole-5-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2H-indole-5-carboxamide has a molecular weight of 575.06 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-3-methyl-3-(oxan-2-yloxymethyl)-1-propan-2-yl-7-(1H-pyrazol-5-yl)-2H-indole-5-carboxamide is sourced from PubChem (CID 166004815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).