N-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide

C26H21N3O2 — CID 147629067

IUPACN-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide
SMILES[C-]#[N+]c1ccc(COc2ccc3c(c2)CC(c2ccc(C(=O)NC4CC4)cc2)=N3)cc1
InChIInChI=1S/C26H21N3O2/c1-27-21-8-2-17(3-9-21)16-31-23-12-13-24-20(14-23)15-25(29-24)18-4-6-19(7-5-18)26(30)28-22-10-11-22/h2-9,12-14,22H,10-11,15-16H2,(H,28,30)
InChIKeyGFIULRNQWWRQKT-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.39
Rot. Bonds6

About N-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide

N-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide (PubChem CID 147629067) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide
PubChem CID147629067
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC NameN-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide
SMILES[C-]#[N+]c1ccc(COc2ccc3c(c2)CC(c2ccc(C(=O)NC4CC4)cc2)=N3)cc1
InChIInChI=1S/C26H21N3O2/c1-27-21-8-2-17(3-9-21)16-31-23-12-13-24-20(14-23)15-25(29-24)18-4-6-19(7-5-18)26(30)28-22-10-11-22/h2-9,12-14,22H,10-11,15-16H2,(H,28,30)
InChIKeyGFIULRNQWWRQKT-UHFFFAOYSA-N
XLogP5.39
TPSA55.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 9214566
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N-cyclohexyl-4-(phenoxymethyl)benzamide
CID 40606245
2-[4-[[4-(cyclohexylcarbamoyl)phenoxy]methyl]phenyl]acetic acid
CID 22687432
1-[3-[[2-[4-[5-[[3-[(dimethylamino)methyl]phenyl]methoxy]-3H-indol-2-yl]phenyl]-3H-indol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine
CID 161052484
N-[4-(cyclopropylcarbamoyl)phenyl]-3-[(4-fluorophenyl)methoxy]benzamide
CID 46553769
N-(4-hydroxycyclohexyl)-3-phenylmethoxybenzamide
CID 17447563
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-cyclopropylthiourea
CID 8626251
N-(1-benzylpiperidin-4-yl)-4-phenylmethoxybenzamide
CID 17176526
N-cyclopropyl-4-methyl-2-[(4-phenylmethoxybenzoyl)amino]benzamide
CID 154339440
N-cyclopropyl-4-[(4-methoxyphenyl)methoxy]-2-[[(2R)-2-methyloxiran-2-yl]methoxy]benzamide
CID 87636836
4-[[3-(4-hydroxyphenyl)phenoxy]methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 57344870

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide (CID 147629067) is N-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide is [C-]#[N+]c1ccc(COc2ccc3c(c2)CC(c2ccc(C(=O)NC4CC4)cc2)=N3)cc1.
What is the InChIKey of N-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide?
The InChIKey is GFIULRNQWWRQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-27-21-8-2-17(3-9-21)16-31-23-12-13-24-20(14-23)15-25(29-24)18-4-6-19(7-5-18)26(30)28-22-10-11-22/h2-9,12-14,22H,10-11,15-16H2,(H,28,30).
What are the key properties of N-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide?
N-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide has a molecular weight of 407.47 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[5-[(4-isocyanophenyl)methoxy]-3H-indol-2-yl]benzamide is sourced from PubChem (CID 147629067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).