1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea

C22H28N4O2 — CID 70844657

IUPAC1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea
SMILESCCCCNC(=O)Nc1cccc(-c2c(N)c3ccc(OC)cc3n2CC)c1
InChIInChI=1S/C22H28N4O2/c1-4-6-12-24-22(27)25-16-9-7-8-15(13-16)21-20(23)18-11-10-17(28-3)14-19(18)26(21)5-2/h7-11,13-14H,4-6,12,23H2,1-3H3,(H2,24,25,27)
InChIKeyKLBXQCUABXKCNZ-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.84
Rot. Bonds7

About 1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea

1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea (PubChem CID 70844657) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea.

Molecular Properties

Compound Name1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea
PubChem CID70844657
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea
SMILESCCCCNC(=O)Nc1cccc(-c2c(N)c3ccc(OC)cc3n2CC)c1
InChIInChI=1S/C22H28N4O2/c1-4-6-12-24-22(27)25-16-9-7-8-15(13-16)21-20(23)18-11-10-17(28-3)14-19(18)26(21)5-2/h7-11,13-14H,4-6,12,23H2,1-3H3,(H2,24,25,27)
InChIKeyKLBXQCUABXKCNZ-UHFFFAOYSA-N
XLogP4.84
TPSA81.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl N-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 70844655
phenyl N-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 89024512
prop-2-enyl N-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 89024519
1-[4-(3-amino-1-ethyl-6-methoxyindol-2-yl)-2-methylphenyl]-3-propylurea
CID 70844328
3-amino-2-[3-(diethylsulfamoylamino)phenyl]-1-ethyl-6-methoxyindole
CID 70844186
3-chloropropyl N-[3-(3-amino-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate
CID 89024430
ethyl N-[3-(3-amino-1-butyl-6-ethoxyindol-2-yl)phenyl]carbamate
CID 70805366
propyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 58694159
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-6-methoxyindol-2-yl)phenyl]carbamate
CID 59424974
1-butyl-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)-2-fluorophenyl]urea
CID 25049866
N-[4-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]propane-1-sulfonamide
CID 70844494

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea?
The IUPAC name of 1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea (CID 70844657) is 1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea.
What is the SMILES notation for 1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea?
The canonical SMILES for 1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea is CCCCNC(=O)Nc1cccc(-c2c(N)c3ccc(OC)cc3n2CC)c1.
What is the InChIKey of 1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea?
The InChIKey is KLBXQCUABXKCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-4-6-12-24-22(27)25-16-9-7-8-15(13-16)21-20(23)18-11-10-17(28-3)14-19(18)26(21)5-2/h7-11,13-14H,4-6,12,23H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea?
1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea has a molecular weight of 380.49 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-amino-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-butylurea is sourced from PubChem (CID 70844657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).