(4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate

C25H22FN5O5 — CID 170750519

IUPAC(4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate
SMILESCc1ccc(F)cc1C(C)c1c(NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc2cn(C)nc2c1C(N)=O
InChIInChI=1S/C25H22FN5O5/c1-13-4-5-16(26)11-19(13)14(2)21-20(10-15-12-30(3)29-23(15)22(21)24(27)32)28-25(33)36-18-8-6-17(7-9-18)31(34)35/h4-12,14H,1-3H3,(H2,27,32)(H,28,33)
InChIKeyCMYRFFYUGUKJBV-UHFFFAOYSA-N
MW491.48 g/mol
LogP4.79
Rot. Bonds6

About (4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate

(4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate (PubChem CID 170750519) has the molecular formula C25H22FN5O5 and a molecular weight of 491.48 g/mol. Its IUPAC name is (4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate
PubChem CID170750519
Molecular FormulaC25H22FN5O5
Molecular Weight491.48 g/mol
Exact Mass491.16
IUPAC Name(4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate
SMILESCc1ccc(F)cc1C(C)c1c(NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc2cn(C)nc2c1C(N)=O
InChIInChI=1S/C25H22FN5O5/c1-13-4-5-16(26)11-19(13)14(2)21-20(10-15-12-30(3)29-23(15)22(21)24(27)32)28-25(33)36-18-8-6-17(7-9-18)31(34)35/h4-12,14H,1-3H3,(H2,27,32)(H,28,33)
InChIKeyCMYRFFYUGUKJBV-UHFFFAOYSA-N
XLogP4.79
TPSA142.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate (CID 170750519) is (4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate is Cc1ccc(F)cc1C(C)c1c(NC(=O)Oc2ccc([N+](=O)[O-])cc2)cc2cn(C)nc2c1C(N)=O.
What is the InChIKey of (4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate?
The InChIKey is CMYRFFYUGUKJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O5/c1-13-4-5-16(26)11-19(13)14(2)21-20(10-15-12-30(3)29-23(15)22(21)24(27)32)28-25(33)36-18-8-6-17(7-9-18)31(34)35/h4-12,14H,1-3H3,(H2,27,32)(H,28,33).
What are the key properties of (4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate?
(4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate has a molecular weight of 491.48 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[7-carbamoyl-6-[1-(5-fluoro-2-methylphenyl)ethyl]-2-methylindazol-5-yl]carbamate is sourced from PubChem (CID 170750519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).