2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid

C32H25NO2 — CID 174393001

IUPAC2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid
SMILESO=C(O)CC1(C2CCCc3ccc4c(ccc5ccccc54)c32)C=CC=C2C1=Nc1ccccc12
InChIInChI=1S/C32H25NO2/c34-29(35)19-32(18-6-11-26-24-10-3-4-13-28(24)33-31(26)32)27-12-5-8-21-15-16-23-22-9-2-1-7-20(22)14-17-25(23)30(21)27/h1-4,6-7,9-11,13-18,27H,5,8,12,19H2,(H,34,35)
InChIKeyDWTZZZVPZJWCBU-UHFFFAOYSA-N
MW455.56 g/mol
LogP7.61
Rot. Bonds3

About 2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid

2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid (PubChem CID 174393001) has the molecular formula C32H25NO2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid
PubChem CID174393001
Molecular FormulaC32H25NO2
Molecular Weight455.56 g/mol
Exact Mass455.19
IUPAC Name2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid
SMILESO=C(O)CC1(C2CCCc3ccc4c(ccc5ccccc54)c32)C=CC=C2C1=Nc1ccccc12
InChIInChI=1S/C32H25NO2/c34-29(35)19-32(18-6-11-26-24-10-3-4-13-28(24)33-31(26)32)27-12-5-8-21-15-16-23-22-9-2-1-7-20(22)14-17-25(23)30(21)27/h1-4,6-7,9-11,13-18,27H,5,8,12,19H2,(H,34,35)
InChIKeyDWTZZZVPZJWCBU-UHFFFAOYSA-N
XLogP7.61
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 174766755
2-(1,2,3,4-tetrahydrochrysen-4-yl)quinoline
CID 174315423
1-(1,2,3,4-tetrahydrochrysen-4-yl)acridin-3-ol;hydrochloride
CID 174402919
4-cyclohexyl-1,2,3,4-tetrahydrochrysene
CID 174613496
2H-pyrrole;2-(1,2,3,4-tetrahydrochrysen-4-yl)ethanamine
CID 174813719
benzyl 2-(1,2,3,4-tetrahydrochrysen-4-yl)pyrimidine-5-carboxylate
CID 174637387
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,2,3,4-tetrahydrochrysene
CID 174445539
3-(1,2,3,4-tetrahydrochrysen-4-yl)-1,2-benzothiazepine
CID 174281415
phthalic acid;1,2,3,4-tetrahydrochrysene
CID 174257293
(3S,7R)-4,6-dioxapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),11,14,16,18,20-heptaen-5-one
CID 10708613
N-cyclopropyl-N-(1,2,3,4-tetrahydrochrysen-4-yl)-3-(trifluoromethyl)benzamide
CID 174881497
2-(1,2,3,4-tetrahydrochrysen-4-yl)-1H-quinolin-4-one
CID 174377397

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid?
The IUPAC name of 2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid (CID 174393001) is 2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid?
The canonical SMILES for 2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid is O=C(O)CC1(C2CCCc3ccc4c(ccc5ccccc54)c32)C=CC=C2C1=Nc1ccccc12.
What is the InChIKey of 2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid?
The InChIKey is DWTZZZVPZJWCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25NO2/c34-29(35)19-32(18-6-11-26-24-10-3-4-13-28(24)33-31(26)32)27-12-5-8-21-15-16-23-22-9-2-1-7-20(22)14-17-25(23)30(21)27/h1-4,6-7,9-11,13-18,27H,5,8,12,19H2,(H,34,35).
What are the key properties of 2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid?
2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid has a molecular weight of 455.56 g/mol, XLogP of 7.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2,3,4-tetrahydrochrysen-4-yl)carbazol-1-yl]acetic acid is sourced from PubChem (CID 174393001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).