[3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate

C37H40N2O4 — CID 118340067

IUPAC[3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
SMILESCc1ccccc1-c1cccc2c1c(CNCC1CCCCC1)c(OC(=O)O)n2CCCOc1cccc2ccccc12
InChIInChI=1S/C37H40N2O4/c1-26-12-5-7-17-29(26)31-19-10-20-33-35(31)32(25-38-24-27-13-3-2-4-14-27)36(43-37(40)41)39(33)22-11-23-42-34-21-9-16-28-15-6-8-18-30(28)34/h5-10,12,15-21,27,38H,2-4,11,13-14,22-25H2,1H3,(H,40,41)
InChIKeyOHNRDDYQNQVMGI-UHFFFAOYSA-N
MW576.74 g/mol
LogP8.97
Rot. Bonds11

About [3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate

[3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate (PubChem CID 118340067) has the molecular formula C37H40N2O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is [3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
PubChem CID118340067
Molecular FormulaC37H40N2O4
Molecular Weight576.74 g/mol
Exact Mass576.30
IUPAC Name[3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
SMILESCc1ccccc1-c1cccc2c1c(CNCC1CCCCC1)c(OC(=O)O)n2CCCOc1cccc2ccccc12
InChIInChI=1S/C37H40N2O4/c1-26-12-5-7-17-29(26)31-19-10-20-33-35(31)32(25-38-24-27-13-3-2-4-14-27)36(43-37(40)41)39(33)22-11-23-42-34-21-9-16-28-15-6-8-18-30(28)34/h5-10,12,15-21,27,38H,2-4,11,13-14,22-25H2,1H3,(H,40,41)
InChIKeyOHNRDDYQNQVMGI-UHFFFAOYSA-N
XLogP8.97
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?
The IUPAC name of [3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate (CID 118340067) is [3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate is Cc1ccccc1-c1cccc2c1c(CNCC1CCCCC1)c(OC(=O)O)n2CCCOc1cccc2ccccc12.
What is the InChIKey of [3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?
The InChIKey is OHNRDDYQNQVMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O4/c1-26-12-5-7-17-29(26)31-19-10-20-33-35(31)32(25-38-24-27-13-3-2-4-14-27)36(43-37(40)41)39(33)22-11-23-42-34-21-9-16-28-15-6-8-18-30(28)34/h5-10,12,15-21,27,38H,2-4,11,13-14,22-25H2,1H3,(H,40,41).
What are the key properties of [3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?
[3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate has a molecular weight of 576.74 g/mol, XLogP of 8.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 118340067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).