tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate

About tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate (PubChem CID 51341169) has the molecular formula C46H44N2O7 and a molecular weight of 736.87 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Name	tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate
PubChem CID	51341169
Molecular Formula	C46H44N2O7
Molecular Weight	736.87 g/mol
Exact Mass	736.31
IUPAC Name	tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate
SMILES	COc1ccc(C(OC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(C)cc2)cc1
InChI	InChI=1S/C46H44N2O7/c1-29-18-20-30(21-19-29)42(31-22-24-33(52-5)25-23-31)54-43(49)40(26-32-27-48(45(51)55-46(2,3)4)41-17-11-10-12-34(32)41)47-44(50)53-28-39-37-15-8-6-13-35(37)36-14-7-9-16-38(36)39/h6-25,27,39-40,42H,26,28H2,1-5H3,(H,47,50)/t40-,42?/m0/s1
InChIKey	BOUZQQBLMZFQGP-UJGAEZNTSA-N
XLogP	9.52
TPSA	105.09 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.87
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate (CID 51341169) is tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate is COc1ccc(C(OC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(C)cc2)cc1.

What is the InChIKey of tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate?

The InChIKey is BOUZQQBLMZFQGP-UJGAEZNTSA-N. The full InChI is InChI=1S/C46H44N2O7/c1-29-18-20-30(21-19-29)42(31-22-24-33(52-5)25-23-31)54-43(49)40(26-32-27-48(45(51)55-46(2,3)4)41-17-11-10-12-34(32)41)47-44(50)53-28-39-37-15-8-6-13-35(37)36-14-7-9-16-38(36)39/h6-25,27,39-40,42H,26,28H2,1-5H3,(H,47,50)/t40-,42?/m0/s1.

What are the key properties of tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate?

tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 736.87 g/mol, XLogP of 9.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-(4-methylphenyl)methoxy]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 51341169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).