2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C25H23N3O3 — CID 66812409

IUPAC2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CC(NC(=O)Nc1cccc3ccccc13)CC2
InChIInChI=1S/C25H23N3O3/c29-24(30)15-28-22-11-4-3-9-19(22)20-14-17(12-13-23(20)28)26-25(31)27-21-10-5-7-16-6-1-2-8-18(16)21/h1-11,17H,12-15H2,(H,29,30)(H2,26,27,31)
InChIKeyZEIBDMYSSOVIDW-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.56
Rot. Bonds4

About 2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 66812409) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID66812409
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CC(NC(=O)Nc1cccc3ccccc13)CC2
InChIInChI=1S/C25H23N3O3/c29-24(30)15-28-22-11-4-3-9-19(22)20-14-17(12-13-23(20)28)26-25(31)27-21-10-5-7-16-6-1-2-8-18(16)21/h1-11,17H,12-15H2,(H,29,30)(H2,26,27,31)
InChIKeyZEIBDMYSSOVIDW-UHFFFAOYSA-N
XLogP4.56
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-benzamido-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812101
2-[3-(butylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811492
2-[3-(3-methylbutanoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811578
2-[3-[(2-fluorophenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 11696297
ethyl 2-[(3R)-3-(benzylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123158809
2-[(3R)-6-fluoro-3-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 25024636
2-[6-fluoro-3-[3-(2-hydroxyphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812020
2-[6-fluoro-3-[3-(2-methylphenyl)propanoylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812264
2-[3-(benzylcarbamoylamino)-8-chloro-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66812018
1-naphthalen-1-yl-3-piperidin-4-ylurea
CID 16790595
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 91140939
2-[(3S)-6-fluoro-3-[(1-naphthalen-1-yl-2-oxo-2-phenylmethoxyethyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 66811938

Frequently Asked Questions

What is the IUPAC name of 2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 66812409) is 2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is O=C(O)Cn1c2c(c3ccccc31)CC(NC(=O)Nc1cccc3ccccc13)CC2.
What is the InChIKey of 2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is ZEIBDMYSSOVIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c29-24(30)15-28-22-11-4-3-9-19(22)20-14-17(12-13-23(20)28)26-25(31)27-21-10-5-7-16-6-1-2-8-18(16)21/h1-11,17H,12-15H2,(H,29,30)(H2,26,27,31).
What are the key properties of 2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 413.48 g/mol, XLogP of 4.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(naphthalen-1-ylcarbamoylamino)-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 66812409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).