1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile

C28H29N3O3 — CID 91546601

IUPAC1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile
SMILESCCn1c(-c2cccc(NC(O)OCc3ccccc3)c2)c(C#N)c2ccc(OC(C)C)cc21
InChIInChI=1S/C28H29N3O3/c1-4-31-26-16-23(34-19(2)3)13-14-24(26)25(17-29)27(31)21-11-8-12-22(15-21)30-28(32)33-18-20-9-6-5-7-10-20/h5-16,19,28,30,32H,4,18H2,1-3H3
InChIKeyYJMPCQDEVJREHF-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.89
Rot. Bonds9

About 1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile

1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile (PubChem CID 91546601) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile
PubChem CID91546601
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile
SMILESCCn1c(-c2cccc(NC(O)OCc3ccccc3)c2)c(C#N)c2ccc(OC(C)C)cc21
InChIInChI=1S/C28H29N3O3/c1-4-31-26-16-23(34-19(2)3)13-14-24(26)25(17-29)27(31)21-11-8-12-22(15-21)30-28(32)33-18-20-9-6-5-7-10-20/h5-16,19,28,30,32H,4,18H2,1-3H3
InChIKeyYJMPCQDEVJREHF-UHFFFAOYSA-N
XLogP5.89
TPSA79.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694220
N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-2-methylpropanamide
CID 58693933
ethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 59424974
propyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694159
ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate
CID 58039098
ethyl N-[3-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate;N-ethyl-N-methylpropan-1-amine
CID 143183970
(2-methylideneoxolan-3-yl) N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 143184279
2-chloroethyl N-[3-(3-amino-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate
CID 89024374
ethyl N-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate
CID 58694496
methylcyclopropane;propan-2-yl N-[4-[3-cyano-6-(difluoromethoxy)-1-ethylindol-2-yl]phenyl]carbamate
CID 143185522
2-methylpropyl N-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694187
ethyl N-[3-[3-cyano-1-ethyl-6-(3-morpholin-4-ylpropoxy)indol-2-yl]phenyl]carbamate
CID 58693960

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile?
The IUPAC name of 1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile (CID 91546601) is 1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile.
What is the SMILES notation for 1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile?
The canonical SMILES for 1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile is CCn1c(-c2cccc(NC(O)OCc3ccccc3)c2)c(C#N)c2ccc(OC(C)C)cc21.
What is the InChIKey of 1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile?
The InChIKey is YJMPCQDEVJREHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-4-31-26-16-23(34-19(2)3)13-14-24(26)25(17-29)27(31)21-11-8-12-22(15-21)30-28(32)33-18-20-9-6-5-7-10-20/h5-16,19,28,30,32H,4,18H2,1-3H3.
What are the key properties of 1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile?
1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile has a molecular weight of 455.56 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-[[hydroxy(phenylmethoxy)methyl]amino]phenyl]-6-propan-2-yloxyindole-3-carbonitrile is sourced from PubChem (CID 91546601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).