tert-butyl N-[(3S)-1-[5-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]carbamate

C30H31Cl2N5O4 — CID 10257946

About tert-butyl N-[(3S)-1-[5-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[5-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 10257946) has the molecular formula C30H31Cl2N5O4 and a molecular weight of 596.52 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[5-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[5-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 10257946
• Molecular Formula: C30H31Cl2N5O4
• Molecular Weight: 596.52 g/mol
• Exact Mass: 595.18
• IUPAC Name: tert-butyl N-[(3S)-1-[5-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2cc3cc(-c4cnc(N)c(OCc5c(Cl)cccc5Cl)c4)ccc3[nH]2)C1
• InChI: InChI=1S/C30H31Cl2N5O4/c1-30(2,3)41-29(39)35-20-9-10-37(15-20)28(38)25-12-18-11-17(7-8-24(18)36-25)19-13-26(27(33)34-14-19)40-16-21-22(31)5-4-6-23(21)32/h4-8,11-14,20,36H,9-10,15-16H2,1-3H3,(H2,33,34)(H,35,39)/t20-/m0/s1
• InChIKey: RMOBLEFAJBJODA-FQEVSTJZSA-N
• XLogP: 6.44
• TPSA: 122.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.52
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[5-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[5-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]carbamate (CID 10257946) is tert-butyl N-[(3S)-1-[5-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[5-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[5-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2cc3cc(-c4cnc(N)c(OCc5c(Cl)cccc5Cl)c4)ccc3[nH]2)C1.

What is the InChIKey of tert-butyl N-[(3S)-1-[5-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]carbamate?

The InChIKey is RMOBLEFAJBJODA-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H31Cl2N5O4/c1-30(2,3)41-29(39)35-20-9-10-37(15-20)28(38)25-12-18-11-17(7-8-24(18)36-25)19-13-26(27(33)34-14-19)40-16-21-22(31)5-4-6-23(21)32/h4-8,11-14,20,36H,9-10,15-16H2,1-3H3,(H2,33,34)(H,35,39)/t20-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[5-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[5-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 596.52 g/mol, XLogP of 6.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[5-[6-amino-5-[(2,6-dichlorophenyl)methoxy]-3-pyridinyl]-1H-indole-2-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 10257946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).