(3R,9S,12S,18S,21R,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone

C48H54BrN9O7 — CID 53233176

About (3R,9S,12S,18S,21R,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone

(3R,9S,12S,18S,21R,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone (PubChem CID 53233176) has the molecular formula C48H54BrN9O7 and a molecular weight of 948.92 g/mol. Its IUPAC name is (3R,9S,12S,18S,21R,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone.

Molecular Properties

• Compound Name: (3R,9S,12S,18S,21R,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
• PubChem CID: 53233176
• Molecular Formula: C48H54BrN9O7
• Molecular Weight: 948.92 g/mol
• Exact Mass: 947.33
• IUPAC Name: (3R,9S,12S,18S,21R,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone
• SMILES: NCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2C[C@H](Oc3ccc(Br)cc3)CN2C(=O)[C@H]2CCCN2C1=O
• InChI: InChI=1S/C48H54BrN9O7/c49-30-13-15-31(16-14-30)65-32-24-41-44(61)54-39(23-29-26-52-36-11-4-2-9-34(29)36)43(60)56-48(18-5-6-19-48)47(64)55-38(22-28-25-51-35-10-3-1-8-33(28)35)42(59)53-37(17-20-50)45(62)57-21-7-12-40(57)46(63)58(41)27-32/h1-4,8-11,13-16,25-26,32,37-41,51-52H,5-7,12,17-24,27,50H2,(H,53,59)(H,54,61)(H,55,64)(H,56,60)/t32-,37-,38-,39-,40+,41+/m0/s1
• InChIKey: QCUORYDMTFVZAL-WFDJACOISA-N
• XLogP: 3.48
• TPSA: 223.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.92
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,9S,12S,18S,21R,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The IUPAC name of (3R,9S,12S,18S,21R,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone (CID 53233176) is (3R,9S,12S,18S,21R,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone.

What is the SMILES notation for (3R,9S,12S,18S,21R,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The canonical SMILES for (3R,9S,12S,18S,21R,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone is NCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2C[C@H](Oc3ccc(Br)cc3)CN2C(=O)[C@H]2CCCN2C1=O.

What is the InChIKey of (3R,9S,12S,18S,21R,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

The InChIKey is QCUORYDMTFVZAL-WFDJACOISA-N. The full InChI is InChI=1S/C48H54BrN9O7/c49-30-13-15-31(16-14-30)65-32-24-41-44(61)54-39(23-29-26-52-36-11-4-2-9-34(29)36)43(60)56-48(18-5-6-19-48)47(64)55-38(22-28-25-51-35-10-3-1-8-33(28)35)42(59)53-37(17-20-50)45(62)57-21-7-12-40(57)46(63)58(41)27-32/h1-4,8-11,13-16,25-26,32,37-41,51-52H,5-7,12,17-24,27,50H2,(H,53,59)(H,54,61)(H,55,64)(H,56,60)/t32-,37-,38-,39-,40+,41+/m0/s1.

What are the key properties of (3R,9S,12S,18S,21R,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone?

(3R,9S,12S,18S,21R,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone has a molecular weight of 948.92 g/mol, XLogP of 3.48, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,12S,18S,21R,23S)-9-(2-aminoethyl)-23-(4-bromophenoxy)-12,18-bis(1H-indol-3-ylmethyl)spiro[1,7,10,13,16,19-hexazatricyclo[19.3.0.03,7]tetracosane-15,1'-cyclopentane]-2,8,11,14,17,20-hexone is sourced from PubChem (CID 53233176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).