3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol

C12H19NO — CID 142190145

IUPAC3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol
SMILESCC1N[C@H]2C=CC=CC2C1CCCO
InChIInChI=1S/C12H19NO/c1-9-10(6-4-8-14)11-5-2-3-7-12(11)13-9/h2-3,5,7,9-14H,4,6,8H2,1H3/t9?,10?,11?,12-/m0/s1
InChIKeyDDHNNWFRKDLDHU-ROAFRPBMSA-N
MW193.29 g/mol
LogP1.48
Rot. Bonds3

About 3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol

3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol (PubChem CID 142190145) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol
PubChem CID142190145
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol
SMILESCC1N[C@H]2C=CC=CC2C1CCCO
InChIInChI=1S/C12H19NO/c1-9-10(6-4-8-14)11-5-2-3-7-12(11)13-9/h2-3,5,7,9-14H,4,6,8H2,1H3/t9?,10?,11?,12-/m0/s1
InChIKeyDDHNNWFRKDLDHU-ROAFRPBMSA-N
XLogP1.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol?
The IUPAC name of 3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol (CID 142190145) is 3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol?
The canonical SMILES for 3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol is CC1N[C@H]2C=CC=CC2C1CCCO.
What is the InChIKey of 3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol?
The InChIKey is DDHNNWFRKDLDHU-ROAFRPBMSA-N. The full InChI is InChI=1S/C12H19NO/c1-9-10(6-4-8-14)11-5-2-3-7-12(11)13-9/h2-3,5,7,9-14H,4,6,8H2,1H3/t9?,10?,11?,12-/m0/s1.
What are the key properties of 3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol?
3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol has a molecular weight of 193.29 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7aS)-2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl]propan-1-ol is sourced from PubChem (CID 142190145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).