2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)

C43H53InN6O9 — CID 22836679

About 2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)

2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+) (PubChem CID 22836679) has the molecular formula C43H53InN6O9 and a molecular weight of 912.75 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+).

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)
• PubChem CID: 22836679
• Molecular Formula: C43H53InN6O9
• Molecular Weight: 912.75 g/mol
• Exact Mass: 912.29
• IUPAC Name: 2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)
• SMILES: O=C([O-])CN1CCN(CCCn2c3c(c4ccccc42)C[C@@]2(O)[C@@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[In+3]
• InChI: InChI=1S/C43H56N6O9.In/c50-33-9-8-29-22-34-43(57)23-31-30-4-1-2-5-32(30)49(39(31)41-42(43,38(29)40(33)58-41)10-13-48(34)24-28-6-7-28)12-3-11-44-14-16-45(25-35(51)52)18-20-47(27-37(55)56)21-19-46(17-15-44)26-36(53)54;/h1-2,4-5,8-9,28,34,41,50,57H,3,6-7,10-27H2,(H,51,52)(H,53,54)(H,55,56);/q;+3/p-3/t34-,41-,42-,43+;/m0./s1
• InChIKey: RWEJEEKYDJLCFV-CLKWOYGKSA-K
• XLogP: -2.47
• TPSA: 191.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.75
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)?

The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+) (CID 22836679) is 2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+).

What is the SMILES notation for 2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)?

The canonical SMILES for 2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+) is O=C([O-])CN1CCN(CCCn2c3c(c4ccccc42)C[C@@]2(O)[C@@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[In+3].

What is the InChIKey of 2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)?

The InChIKey is RWEJEEKYDJLCFV-CLKWOYGKSA-K. The full InChI is InChI=1S/C43H56N6O9.In/c50-33-9-8-29-22-34-43(57)23-31-30-4-1-2-5-32(30)49(39(31)41-42(43,38(29)40(33)58-41)10-13-48(34)24-28-6-7-28)12-3-11-44-14-16-45(25-35(51)52)18-20-47(27-37(55)56)21-19-46(17-15-44)26-36(53)54;/h1-2,4-5,8-9,28,34,41,50,57H,3,6-7,10-27H2,(H,51,52)(H,53,54)(H,55,56);/q;+3/p-3/t34-,41-,42-,43+;/m0./s1.

What are the key properties of 2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+)?

2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+) has a molecular weight of 912.75 g/mol, XLogP of -2.47, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxylatomethyl)-10-[3-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-11-yl]propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;indium(3+) is sourced from PubChem (CID 22836679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).