3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal

C27H27N3O3 — CID 87904612

IUPAC3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal
SMILESCOc1cccc(C2(c3cccc(OC)c3)C=Cc3c(NC4CC4)nn(C=CC=O)c3C2)c1
InChIInChI=1S/C27H27N3O3/c1-32-22-8-3-6-19(16-22)27(20-7-4-9-23(17-20)33-2)13-12-24-25(18-27)30(14-5-15-31)29-26(24)28-21-10-11-21/h3-9,12-17,21H,10-11,18H2,1-2H3,(H,28,29)
InChIKeyKFTXFHRKUGJAGR-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.70
Rot. Bonds8

About 3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal

3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal (PubChem CID 87904612) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal.

Molecular Properties

Compound Name3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal
PubChem CID87904612
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal
SMILESCOc1cccc(C2(c3cccc(OC)c3)C=Cc3c(NC4CC4)nn(C=CC=O)c3C2)c1
InChIInChI=1S/C27H27N3O3/c1-32-22-8-3-6-19(16-22)27(20-7-4-9-23(17-20)33-2)13-12-24-25(18-27)30(14-5-15-31)29-26(24)28-21-10-11-21/h3-9,12-17,21H,10-11,18H2,1-2H3,(H,28,29)
InChIKeyKFTXFHRKUGJAGR-UHFFFAOYSA-N
XLogP4.70
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(1,3-benzodioxol-5-yl)-1-(3-oxoprop-1-enyl)-6-phenyl-7H-indazole-3-carboxylic acid
CID 87904579
(E)-1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclopropyl-N-methoxymethanimine
CID 135594009
(2S)-N-cyclopropyl-2-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide
CID 9451598
(2S)-N-cyclopropyl-2-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]propanamide
CID 9451600
(NE)-N-[cyclobutyl-[6-(3-methoxyphenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methylidene]hydroxylamine
CID 135594007
1-(3-methoxyphenyl)cyclobutane-1-carbaldehyde
CID 83684685
1-[6,6-bis(3-methoxyphenyl)-1,7-dihydroindazol-3-yl]-1-cyclobutyl-N-methoxymethanimine;6,6-bis(3-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-7H-indazol-3-amine
CID 157348650
N-[2-(3-methoxyphenyl)-2-methylcyclohexyl]formamide
CID 154088219
1-(3-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 69026369
3-(3-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 12938005
(4aR,8aS)-2-ethyl-4a-(3-methoxyphenyl)-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-6-one
CID 10827156
N-(4,4-difluorocyclohexyl)-3-methoxyaniline
CID 171662901

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal?
The IUPAC name of 3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal (CID 87904612) is 3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal.
What is the SMILES notation for 3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal?
The canonical SMILES for 3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal is COc1cccc(C2(c3cccc(OC)c3)C=Cc3c(NC4CC4)nn(C=CC=O)c3C2)c1.
What is the InChIKey of 3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal?
The InChIKey is KFTXFHRKUGJAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-32-22-8-3-6-19(16-22)27(20-7-4-9-23(17-20)33-2)13-12-24-25(18-27)30(14-5-15-31)29-26(24)28-21-10-11-21/h3-9,12-17,21H,10-11,18H2,1-2H3,(H,28,29).
What are the key properties of 3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal?
3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal has a molecular weight of 441.53 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylamino)-6,6-bis(3-methoxyphenyl)-7H-indazol-1-yl]prop-2-enal is sourced from PubChem (CID 87904612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).