2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid

C17H21NO2 — CID 83984618

IUPAC2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid
SMILESCCC(Cc1c[nH]c2cc3c(cc12)CCCC3)C(=O)O
InChIInChI=1S/C17H21NO2/c1-2-11(17(19)20)7-14-10-18-16-9-13-6-4-3-5-12(13)8-15(14)16/h8-11,18H,2-7H2,1H3,(H,19,20)
InChIKeyZLCOTTLOSYDIJC-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.70
Rot. Bonds4

About 2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid

2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid (PubChem CID 83984618) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid
PubChem CID83984618
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid
SMILESCCC(Cc1c[nH]c2cc3c(cc12)CCCC3)C(=O)O
InChIInChI=1S/C17H21NO2/c1-2-11(17(19)20)7-14-10-18-16-9-13-6-4-3-5-12(13)8-15(14)16/h8-11,18H,2-7H2,1H3,(H,19,20)
InChIKeyZLCOTTLOSYDIJC-UHFFFAOYSA-N
XLogP3.70
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-3-(1,5,6,7-tetrahydrocyclopenta[f]indol-3-yl)propanamide
CID 83984509
3-(1,5,6,7-tetrahydrocyclopenta[f]indol-3-yl)propanoic acid
CID 83984491
N-ethyl-1-(1,5,6,7-tetrahydrocyclopenta[f]indol-3-yl)propan-2-amine
CID 83984528
tert-butyl N-[1-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propan-2-yl]carbamate
CID 83984638
tert-butyl N-[1-(1,5,6,7-tetrahydrocyclopenta[f]indol-3-yl)propan-2-yl]carbamate
CID 83984526
1-cyclopentyl-2-(1,5,6,7,8,9-hexahydrocyclohepta[f]indol-3-yl)ethanamine
CID 83984793
2-(methylamino)-2-(1,5,6,7-tetrahydrocyclopenta[f]indol-3-yl)acetic acid
CID 83984535
2-[(2,3-dihydro-1H-inden-5-ylmethylamino)methyl]butanoic acid
CID 115249897
(2S)-2-(1H-indol-3-ylmethyl)butanamide
CID 155450153
2-amino-3-(2-methyl-5,6,7,8-tetrahydro-1H-benzo[f]indol-3-yl)propanoic acid
CID 83984661
4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid
CID 139519329
(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373

Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid?
The IUPAC name of 2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid (CID 83984618) is 2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid.
What is the SMILES notation for 2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid?
The canonical SMILES for 2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid is CCC(Cc1c[nH]c2cc3c(cc12)CCCC3)C(=O)O.
What is the InChIKey of 2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid?
The InChIKey is ZLCOTTLOSYDIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-11(17(19)20)7-14-10-18-16-9-13-6-4-3-5-12(13)8-15(14)16/h8-11,18H,2-7H2,1H3,(H,19,20).
What are the key properties of 2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid?
2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid has a molecular weight of 271.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydro-1H-benzo[f]indol-3-ylmethyl)butanoic acid is sourced from PubChem (CID 83984618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).