1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid

C15H20N2O2 — CID 117179185

IUPAC1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
SMILESCCn1cc(CNC(C)C)c2ccc(C(=O)O)cc21
InChIInChI=1S/C15H20N2O2/c1-4-17-9-12(8-16-10(2)3)13-6-5-11(15(18)19)7-14(13)17/h5-7,9-10,16H,4,8H2,1-3H3,(H,18,19)
InChIKeyRTMFNUWVXQUVIT-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.86
Rot. Bonds5

About 1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid

1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid (PubChem CID 117179185) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
PubChem CID117179185
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
SMILESCCn1cc(CNC(C)C)c2ccc(C(=O)O)cc21
InChIInChI=1S/C15H20N2O2/c1-4-17-9-12(8-16-10(2)3)13-6-5-11(15(18)19)7-14(13)17/h5-7,9-10,16H,4,8H2,1-3H3,(H,18,19)
InChIKeyRTMFNUWVXQUVIT-UHFFFAOYSA-N
XLogP2.86
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethyl-3-(propan-2-yloxymethyl)indole-6-carboxylic acid
CID 117179186
1-ethyl-3-(pyridin-3-yloxymethyl)indole-6-carboxylic acid
CID 117179178
3-cyano-1-ethylindole-6-carboxylic acid
CID 59425917
1-ethyl-3-[(2-hydroxyphenoxy)methyl]indole-6-carboxylic acid
CID 117179171
2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetic acid
CID 83776315
3-[(propan-2-ylamino)methyl]-1H-indole-6-carboxylic acid
CID 117178714
3-butyl-1-propylindole-6-carboxylic acid
CID 83946604
1-propyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83948084
1-ethyl-3-(methylsulfanylmethyl)indole-5-carboxylic acid
CID 117175786
1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
CID 117180923
N-ethyl-2-[3-[(propan-2-ylamino)methyl]indol-1-yl]acetamide
CID 66407991
3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]benzoic acid
CID 69201408

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid?
The IUPAC name of 1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid (CID 117179185) is 1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid?
The canonical SMILES for 1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid is CCn1cc(CNC(C)C)c2ccc(C(=O)O)cc21.
What is the InChIKey of 1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid?
The InChIKey is RTMFNUWVXQUVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-4-17-9-12(8-16-10(2)3)13-6-5-11(15(18)19)7-14(13)17/h5-7,9-10,16H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid?
1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid has a molecular weight of 260.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(propan-2-ylamino)methyl]indole-6-carboxylic acid is sourced from PubChem (CID 117179185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).