2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid

C21H27NO2 — CID 10449011

IUPAC2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
SMILESC=CC[C@H]1CC[C@@](CC)(CC(=O)O)c2[nH]c3c(CC)cccc3c21
InChIInChI=1S/C21H27NO2/c1-4-8-15-11-12-21(6-3,13-17(23)24)20-18(15)16-10-7-9-14(5-2)19(16)22-20/h4,7,9-10,15,22H,1,5-6,8,11-13H2,2-3H3,(H,23,24)/t15-,21-/m0/s1
InChIKeyUAEJNSQRUZHGCS-BTYIYWSLSA-N
MW325.45 g/mol
LogP5.31
Rot. Bonds6

About 2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid

2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 10449011) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID10449011
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid
SMILESC=CC[C@H]1CC[C@@](CC)(CC(=O)O)c2[nH]c3c(CC)cccc3c21
InChIInChI=1S/C21H27NO2/c1-4-8-15-11-12-21(6-3,13-17(23)24)20-18(15)16-10-7-9-14(5-2)19(16)22-20/h4,7,9-10,15,22H,1,5-6,8,11-13H2,2-3H3,(H,23,24)/t15-,21-/m0/s1
InChIKeyUAEJNSQRUZHGCS-BTYIYWSLSA-N
XLogP5.31
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid (CID 10449011) is 2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid is C=CC[C@H]1CC[C@@](CC)(CC(=O)O)c2[nH]c3c(CC)cccc3c21.
What is the InChIKey of 2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is UAEJNSQRUZHGCS-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H27NO2/c1-4-8-15-11-12-21(6-3,13-17(23)24)20-18(15)16-10-7-9-14(5-2)19(16)22-20/h4,7,9-10,15,22H,1,5-6,8,11-13H2,2-3H3,(H,23,24)/t15-,21-/m0/s1.
What are the key properties of 2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid?
2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 325.45 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-1,8-diethyl-4-prop-2-enyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 10449011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).