[[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid

C21H34N4O2 — CID 67695448

IUPAC[[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid
SMILESCCCCCCCN(NC(=O)O)c1ccc2c(c1)[C@]1(C)CCN(C)C1N2C
InChIInChI=1S/C21H34N4O2/c1-5-6-7-8-9-13-25(22-20(26)27)16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19,22H,5-9,12-14H2,1-4H3,(H,26,27)/t19?,21-/m0/s1
InChIKeyJVVUNFRPHKKGOU-QWAKEFERSA-N
MW374.53 g/mol
LogP4.02
Rot. Bonds8

About [[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid

[[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid (PubChem CID 67695448) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is [[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid.

Molecular Properties

Compound Name[[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid
PubChem CID67695448
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name[[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid
SMILESCCCCCCCN(NC(=O)O)c1ccc2c(c1)[C@]1(C)CCN(C)C1N2C
InChIInChI=1S/C21H34N4O2/c1-5-6-7-8-9-13-25(22-20(26)27)16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19,22H,5-9,12-14H2,1-4H3,(H,26,27)/t19?,21-/m0/s1
InChIKeyJVVUNFRPHKKGOU-QWAKEFERSA-N
XLogP4.02
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid?
The IUPAC name of [[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid (CID 67695448) is [[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid.
What is the SMILES notation for [[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid?
The canonical SMILES for [[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid is CCCCCCCN(NC(=O)O)c1ccc2c(c1)[C@]1(C)CCN(C)C1N2C.
What is the InChIKey of [[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid?
The InChIKey is JVVUNFRPHKKGOU-QWAKEFERSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-5-6-7-8-9-13-25(22-20(26)27)16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11,15,19,22H,5-9,12-14H2,1-4H3,(H,26,27)/t19?,21-/m0/s1.
What are the key properties of [[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid?
[[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid has a molecular weight of 374.53 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid is sourced from PubChem (CID 67695448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).