tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate

About tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate (PubChem CID 58483670) has the molecular formula C42H49N3O4 and a molecular weight of 659.87 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate
PubChem CID	58483670
Molecular Formula	C42H49N3O4
Molecular Weight	659.87 g/mol
Exact Mass	659.37
IUPAC Name	tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate
SMILES	COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc4c(c3)CC=C4)c2)C2CC2)c2ccccc21
InChI	InChI=1S/C42H49N3O4/c1-42(2,3)49-41(47)44-22-20-36(33-13-8-12-31(25-33)32-17-16-29-10-7-11-30(29)24-32)38(28-44)40(46)45(35-18-19-35)27-34-26-43(21-9-23-48-4)39-15-6-5-14-37(34)39/h5-8,10,12-17,24-26,35-36,38H,9,11,18-23,27-28H2,1-4H3/t36-,38+/m1/s1
InChIKey	JBGMJQACTDSKGI-ZUBDYPCQSA-N
XLogP	8.45
TPSA	64.01 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.87
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate (CID 58483670) is tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate is COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc4c(c3)CC=C4)c2)C2CC2)c2ccccc21.

What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate?

The InChIKey is JBGMJQACTDSKGI-ZUBDYPCQSA-N. The full InChI is InChI=1S/C42H49N3O4/c1-42(2,3)49-41(47)44-22-20-36(33-13-8-12-31(25-33)32-17-16-29-10-7-11-30(29)24-32)38(28-44)40(46)45(35-18-19-35)27-34-26-43(21-9-23-48-4)39-15-6-5-14-37(34)39/h5-8,10,12-17,24-26,35-36,38H,9,11,18-23,27-28H2,1-4H3/t36-,38+/m1/s1.

What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate?

tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 659.87 g/mol, XLogP of 8.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58483670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).